REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xq5_1_E DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.192 177.300 -0.180 0.000 1.155 7 P CA 0.000 63.136 63.100 0.059 0.000 0.800 7 P CB 0.000 31.755 31.700 0.091 0.000 0.726 8 P HA 0.279 nan 4.420 nan 0.000 0.277 8 P C -2.445 174.357 177.300 -0.830 0.000 1.240 8 P CA -1.787 60.488 63.100 -1.376 0.000 0.798 8 P CB -0.075 31.099 31.700 -0.876 0.000 0.979 9 P HA 0.168 nan 4.420 nan 0.000 0.269 9 P C 0.206 177.334 177.300 -0.286 0.000 1.263 9 P CA 0.103 62.960 63.100 -0.405 0.000 0.813 9 P CB 0.014 31.554 31.700 -0.266 0.000 0.868 10 I N 2.595 123.048 120.570 -0.195 0.000 2.742 10 I HA 0.135 4.311 4.170 0.010 0.000 0.287 10 I C 1.085 177.139 176.117 -0.104 0.000 1.186 10 I CA 0.371 61.588 61.300 -0.138 0.000 1.417 10 I CB -0.015 37.926 38.000 -0.098 0.000 1.377 10 I HN 0.384 nan 8.210 nan 0.000 0.556 11 A N 5.405 128.168 122.820 -0.095 0.000 2.443 11 A HA 0.576 4.902 4.320 0.010 0.000 0.278 11 A C 0.010 177.563 177.584 -0.051 0.000 1.252 11 A CA -0.604 51.393 52.037 -0.067 0.000 0.816 11 A CB 1.183 20.141 19.000 -0.069 0.000 1.369 11 A HN 0.674 nan 8.150 nan 0.000 0.446 12 D N -0.585 119.793 120.400 -0.038 0.000 2.449 12 D HA 0.231 4.877 4.640 0.010 0.000 0.210 12 D C -0.097 176.186 176.300 -0.028 0.000 1.094 12 D CA 0.588 54.570 54.000 -0.031 0.000 0.846 12 D CB 0.867 41.653 40.800 -0.024 0.000 1.003 12 D HN 0.443 nan 8.370 nan 0.000 0.504 13 E N -0.286 119.897 120.200 -0.029 0.000 2.435 13 E HA 0.347 4.703 4.350 0.010 0.000 0.272 13 E C -2.663 173.920 176.600 -0.027 0.000 1.031 13 E CA -1.798 54.586 56.400 -0.026 0.000 0.872 13 E CB 0.566 30.255 29.700 -0.019 0.000 1.588 13 E HN -0.284 nan 8.360 nan 0.000 0.460 14 P HA 0.024 nan 4.420 nan 0.000 0.257 14 P C -0.287 177.007 177.300 -0.009 0.000 1.189 14 P CA -0.030 63.058 63.100 -0.020 0.000 0.780 14 P CB -0.149 31.539 31.700 -0.019 0.000 0.772 15 L N 4.440 125.658 121.223 -0.009 0.000 2.477 15 L HA 0.179 4.525 4.340 0.010 0.000 0.272 15 L C 0.042 176.939 176.870 0.044 0.000 1.157 15 L CA 0.825 55.677 54.840 0.020 0.000 0.889 15 L CB -0.018 42.045 42.059 0.007 0.000 1.158 15 L HN 0.180 nan 8.230 nan 0.000 0.473 16 T N 5.244 119.837 114.554 0.065 0.000 2.794 16 T HA 0.386 4.742 4.350 0.010 0.000 0.296 16 T C -0.273 174.505 174.700 0.130 0.000 0.949 16 T CA -0.247 61.896 62.100 0.072 0.000 1.101 16 T CB 0.545 69.447 68.868 0.058 0.000 0.905 16 T HN 0.452 nan 8.240 nan 0.000 0.516 17 V N 6.321 126.300 119.914 0.108 0.000 2.394 17 V HA 0.328 4.454 4.120 0.010 0.000 0.282 17 V C 0.299 176.475 176.094 0.136 0.000 1.031 17 V CA -0.987 61.404 62.300 0.150 0.000 0.881 17 V CB 1.313 33.167 31.823 0.052 0.000 0.982 17 V HN 0.775 nan 8.190 nan 0.000 0.451 18 N N 3.551 122.360 118.700 0.181 0.000 2.439 18 N HA 0.360 5.106 4.740 0.010 0.000 0.249 18 N C 0.140 175.746 175.510 0.161 0.000 1.003 18 N CA -0.165 52.972 53.050 0.144 0.000 0.942 18 N CB 2.034 40.597 38.487 0.126 0.000 1.115 18 N HN 0.812 nan 8.380 nan 0.000 0.505 19 T N -0.958 113.688 114.554 0.153 0.000 2.897 19 T HA 0.862 5.218 4.350 0.010 0.000 0.278 19 T C 0.511 175.342 174.700 0.218 0.000 0.981 19 T CA -0.933 61.277 62.100 0.183 0.000 0.973 19 T CB 2.071 71.058 68.868 0.197 0.000 1.092 19 T HN 0.454 nan 8.240 nan 0.000 0.543 20 G N -0.257 108.675 108.800 0.220 0.000 2.443 20 G HA2 0.487 4.453 3.960 0.010 0.000 0.303 20 G HA3 0.487 4.453 3.960 0.010 0.000 0.303 20 G C -1.735 173.260 174.900 0.157 0.000 1.613 20 G CA -0.978 44.261 45.100 0.233 0.000 0.879 20 G HN 0.873 nan 8.290 nan 0.000 0.632 21 I N 1.449 122.106 120.570 0.146 0.000 2.468 21 I HA 0.262 4.438 4.170 0.010 0.000 0.285 21 I C -1.322 175.066 176.117 0.452 0.000 1.039 21 I CA -0.818 60.634 61.300 0.254 0.000 1.074 21 I CB 2.383 40.430 38.000 0.077 0.000 1.228 21 I HN 0.565 nan 8.210 nan 0.000 0.436 22 Y N 7.368 127.895 120.300 0.379 0.000 2.700 22 Y HA 0.439 4.995 4.550 0.010 0.000 0.333 22 Y C 0.048 176.060 175.900 0.186 0.000 1.036 22 Y CA -0.584 57.707 58.100 0.319 0.000 1.287 22 Y CB 0.520 39.197 38.460 0.362 0.000 1.132 22 Y HN 0.403 nan 8.280 nan 0.000 0.510 23 L N 7.334 128.538 121.223 -0.033 0.000 2.660 23 L HA -0.100 4.246 4.340 0.010 0.000 0.272 23 L C 0.787 177.498 176.870 -0.264 0.000 1.194 23 L CA 0.760 55.496 54.840 -0.172 0.000 0.945 23 L CB 0.206 42.107 42.059 -0.264 0.000 1.212 23 L HN 0.755 nan 8.230 nan 0.000 0.490 24 I N 0.615 121.090 120.570 -0.158 0.000 2.947 24 I HA 0.124 4.300 4.170 0.010 0.000 0.263 24 I C 0.734 176.813 176.117 -0.063 0.000 1.130 24 I CA 0.573 61.812 61.300 -0.101 0.000 1.448 24 I CB 0.330 38.230 38.000 -0.167 0.000 1.222 24 I HN 0.551 nan 8.210 nan 0.000 0.453 25 E N 0.059 120.234 120.200 -0.043 0.000 2.293 25 E HA 0.428 4.784 4.350 0.010 0.000 0.270 25 E C -1.719 174.966 176.600 0.141 0.000 0.879 25 E CA -0.385 56.061 56.400 0.076 0.000 0.756 25 E CB 2.832 32.586 29.700 0.089 0.000 1.208 25 E HN -0.018 nan 8.360 nan 0.000 0.428 26 C N 3.198 122.625 119.300 0.212 0.000 2.626 26 C HA 0.870 5.336 4.460 0.010 0.000 0.310 26 C C -1.325 173.824 174.990 0.264 0.000 1.191 26 C CA -0.416 58.674 59.018 0.120 0.000 1.517 26 C CB -0.036 27.699 27.740 -0.008 0.000 2.102 26 C HN 0.784 nan 8.230 nan 0.000 0.479 27 Y N -0.574 119.724 120.300 -0.003 0.000 2.925 27 Y HA 0.495 5.051 4.550 0.010 0.000 0.349 27 Y C 0.257 176.151 175.900 -0.010 0.000 1.342 27 Y CA -0.622 57.448 58.100 -0.050 0.000 1.093 27 Y CB -0.059 38.352 38.460 -0.082 0.000 1.571 27 Y HN 0.457 nan 8.280 nan 0.000 0.438 28 S N 0.732 116.521 115.700 0.148 0.000 3.317 28 S HA -0.235 4.241 4.470 0.010 0.000 0.358 28 S C -0.349 174.272 174.600 0.035 0.000 0.945 28 S CA 0.871 59.124 58.200 0.089 0.000 1.279 28 S CB -1.295 61.990 63.200 0.142 0.000 0.905 28 S HN 0.696 nan 8.310 nan 0.000 0.507 29 L N 1.921 123.172 121.223 0.046 0.000 2.418 29 L HA 0.201 4.547 4.340 0.010 0.000 0.274 29 L C 0.327 177.275 176.870 0.130 0.000 1.135 29 L CA 0.296 55.165 54.840 0.048 0.000 0.870 29 L CB 0.482 42.455 42.059 -0.143 0.000 1.154 29 L HN 0.217 nan 8.230 nan 0.000 0.462 30 D N 3.640 124.117 120.400 0.129 0.000 2.438 30 D HA 0.095 4.740 4.640 0.010 0.000 0.257 30 D C 0.243 176.656 176.300 0.188 0.000 1.148 30 D CA -0.353 53.731 54.000 0.140 0.000 0.902 30 D CB 1.124 41.976 40.800 0.088 0.000 1.062 30 D HN 0.650 nan 8.370 nan 0.000 0.518 31 D N 1.710 122.272 120.400 0.270 0.000 2.133 31 D HA -0.183 4.463 4.640 0.010 0.000 0.195 31 D C 1.944 178.394 176.300 0.249 0.000 0.997 31 D CA 1.061 55.301 54.000 0.401 0.000 0.840 31 D CB 0.491 41.571 40.800 0.465 0.000 0.947 31 D HN 0.257 nan 8.370 nan 0.000 0.452 32 K N 0.307 120.765 120.400 0.096 0.000 2.009 32 K HA -0.052 4.274 4.320 0.010 0.000 0.210 32 K C 2.068 178.707 176.600 0.065 0.000 1.049 32 K CA 1.263 57.562 56.287 0.019 0.000 0.929 32 K CB -0.349 32.146 32.500 -0.008 0.000 0.714 32 K HN 0.156 nan 8.250 nan 0.000 0.440 33 A N 0.747 123.615 122.820 0.081 0.000 2.123 33 A HA -0.060 4.266 4.320 0.010 0.000 0.214 33 A C 0.106 177.748 177.584 0.097 0.000 1.152 33 A CA 0.483 52.562 52.037 0.069 0.000 0.728 33 A CB -0.058 18.970 19.000 0.047 0.000 0.814 33 A HN 0.440 nan 8.150 nan 0.000 0.464 34 E N 0.175 120.464 120.200 0.148 0.000 2.340 34 E HA -0.168 4.188 4.350 0.010 0.000 0.240 34 E C 0.118 176.786 176.600 0.114 0.000 1.154 34 E CA 0.772 57.267 56.400 0.158 0.000 0.717 34 E CB -2.544 27.254 29.700 0.163 0.000 1.250 34 E HN 0.844 nan 8.360 nan 0.000 0.386 35 T N -1.999 112.618 114.554 0.106 0.000 2.831 35 T HA 0.859 5.215 4.350 0.010 0.000 0.287 35 T C -0.528 174.260 174.700 0.146 0.000 1.070 35 T CA -0.645 61.497 62.100 0.071 0.000 1.010 35 T CB 2.387 71.243 68.868 -0.020 0.000 1.264 35 T HN 0.447 nan 8.240 nan 0.000 0.532 36 F N -1.758 118.106 119.950 -0.145 0.000 2.725 36 F HA 0.775 5.308 4.527 0.010 0.000 0.309 36 F C -1.796 173.826 175.800 -0.296 0.000 1.132 36 F CA -1.292 56.573 58.000 -0.225 0.000 0.957 36 F CB 1.116 39.952 39.000 -0.274 0.000 1.286 36 F HN 0.714 nan 8.300 nan 0.000 0.440 37 K N 2.084 122.186 120.400 -0.497 0.000 2.164 37 K HA 0.798 5.124 4.320 0.010 0.000 0.258 37 K C -1.538 174.548 176.600 -0.858 0.000 0.951 37 K CA -1.226 54.584 56.287 -0.794 0.000 0.844 37 K CB 2.501 34.471 32.500 -0.884 0.000 1.099 37 K HN 0.652 nan 8.250 nan 0.000 0.435 38 V N 2.144 121.695 119.914 -0.606 0.000 2.925 38 V HA 0.491 4.617 4.120 0.010 0.000 0.311 38 V C -1.806 174.107 176.094 -0.302 0.000 1.104 38 V CA -0.639 61.453 62.300 -0.347 0.000 0.954 38 V CB 2.163 33.889 31.823 -0.163 0.000 1.022 38 V HN 0.855 nan 8.190 nan 0.000 0.427 39 N N 4.261 122.832 118.700 -0.216 0.000 2.504 39 N HA 0.839 5.585 4.740 0.010 0.000 0.280 39 N C -0.830 174.431 175.510 -0.416 0.000 1.052 39 N CA 0.379 53.234 53.050 -0.325 0.000 0.887 39 N CB 1.823 40.260 38.487 -0.083 0.000 1.323 39 N HN 1.081 nan 8.380 nan 0.000 0.509 40 A N 2.030 124.401 122.820 -0.749 0.000 2.552 40 A HA 0.731 5.057 4.320 0.010 0.000 0.288 40 A C -1.506 176.007 177.584 -0.120 0.000 1.193 40 A CA -0.529 51.279 52.037 -0.381 0.000 0.713 40 A CB 0.678 19.620 19.000 -0.095 0.000 1.305 40 A HN 0.386 nan 8.150 nan 0.000 0.424 41 F N 0.058 120.152 119.950 0.241 0.000 2.394 41 F HA 0.572 5.105 4.527 0.010 0.000 0.340 41 F C 0.009 176.081 175.800 0.454 0.000 1.105 41 F CA -0.938 57.244 58.000 0.304 0.000 1.124 41 F CB 1.587 40.730 39.000 0.239 0.000 1.145 41 F HN 0.327 nan 8.300 nan 0.000 0.505 42 L N 2.973 124.559 121.223 0.605 0.000 2.313 42 L HA 0.506 4.851 4.340 0.010 0.000 0.283 42 L C -0.542 176.448 176.870 0.201 0.000 1.013 42 L CA -0.127 54.925 54.840 0.353 0.000 0.816 42 L CB 1.295 43.493 42.059 0.233 0.000 1.236 42 L HN 0.452 nan 8.230 nan 0.000 0.419 43 S N 6.394 122.207 115.700 0.189 0.000 2.594 43 S HA 0.648 5.123 4.470 0.010 0.000 0.322 43 S C -0.462 174.269 174.600 0.219 0.000 1.085 43 S CA -0.531 57.756 58.200 0.145 0.000 1.116 43 S CB 0.445 63.713 63.200 0.113 0.000 0.979 43 S HN 0.489 nan 8.310 nan 0.000 0.465 44 L N 2.656 124.087 121.223 0.346 0.000 2.334 44 L HA 0.840 5.186 4.340 0.010 0.000 0.272 44 L C 0.156 177.276 176.870 0.416 0.000 1.020 44 L CA -0.588 54.485 54.840 0.387 0.000 0.812 44 L CB 1.790 44.102 42.059 0.423 0.000 1.264 44 L HN 0.714 nan 8.230 nan 0.000 0.439 45 S N 0.360 116.319 115.700 0.433 0.000 2.542 45 S HA 0.716 5.192 4.470 0.010 0.000 0.276 45 S C -1.708 173.173 174.600 0.468 0.000 1.148 45 S CA -0.890 57.515 58.200 0.343 0.000 0.886 45 S CB 1.338 64.610 63.200 0.120 0.000 1.109 45 S HN 0.768 nan 8.310 nan 0.000 0.458 46 W N 1.294 122.633 121.300 0.065 0.000 3.248 46 W HA 0.672 5.337 4.660 0.010 0.000 0.311 46 W C -1.487 175.056 176.519 0.041 0.000 1.258 46 W CA -1.010 56.374 57.345 0.065 0.000 1.191 46 W CB 0.904 30.436 29.460 0.120 0.000 1.389 46 W HN 0.881 nan 8.180 nan 0.000 0.561 47 K N 2.338 122.802 120.400 0.106 0.000 2.285 47 K HA 0.213 4.539 4.320 0.010 0.000 0.286 47 K C -0.920 175.714 176.600 0.056 0.000 1.072 47 K CA -0.146 56.128 56.287 -0.022 0.000 0.913 47 K CB 1.219 33.714 32.500 -0.008 0.000 1.067 47 K HN 0.506 nan 8.250 nan 0.000 0.479 48 D N 5.050 125.412 120.400 -0.064 0.000 2.517 48 D HA 0.110 4.755 4.640 0.010 0.000 0.301 48 D C 1.088 177.350 176.300 -0.064 0.000 1.202 48 D CA -0.610 53.397 54.000 0.011 0.000 0.910 48 D CB 0.473 41.323 40.800 0.084 0.000 1.021 48 D HN 0.728 nan 8.370 nan 0.000 0.499 49 R N 1.116 121.583 120.500 -0.055 0.000 2.198 49 R HA -0.233 4.113 4.340 0.010 0.000 0.258 49 R C 1.805 178.072 176.300 -0.056 0.000 1.173 49 R CA 0.880 56.943 56.100 -0.062 0.000 0.991 49 R CB -0.484 29.791 30.300 -0.042 0.000 0.879 49 R HN 0.172 nan 8.270 nan 0.000 0.460 50 R N 1.850 122.322 120.500 -0.047 0.000 2.276 50 R HA -0.109 4.237 4.340 0.010 0.000 0.243 50 R C 1.122 177.403 176.300 -0.031 0.000 1.161 50 R CA 1.581 57.660 56.100 -0.036 0.000 1.007 50 R CB -0.135 30.142 30.300 -0.039 0.000 0.867 50 R HN 0.577 nan 8.270 nan 0.000 0.472 51 L N -3.473 117.712 121.223 -0.063 0.000 3.347 51 L HA 0.596 4.942 4.340 0.010 0.000 0.306 51 L C -0.108 176.693 176.870 -0.116 0.000 1.301 51 L CA -0.822 53.986 54.840 -0.053 0.000 0.985 51 L CB 0.766 42.770 42.059 -0.092 0.000 1.400 51 L HN -0.144 nan 8.230 nan 0.000 0.601 52 A N 1.409 124.160 122.820 -0.115 0.000 2.425 52 A HA 0.535 4.861 4.320 0.010 0.000 0.242 52 A C -0.024 177.595 177.584 0.058 0.000 1.077 52 A CA 0.186 52.132 52.037 -0.153 0.000 0.781 52 A CB 0.090 19.047 19.000 -0.073 0.000 1.020 52 A HN 0.631 nan 8.150 nan 0.000 0.494 53 F N -0.125 119.839 119.950 0.024 0.000 2.632 53 F HA 0.347 4.880 4.527 0.010 0.000 0.378 53 F C -0.407 175.402 175.800 0.016 0.000 1.478 53 F CA -1.893 56.124 58.000 0.028 0.000 1.089 53 F CB -1.655 37.374 39.000 0.048 0.000 1.917 53 F HN 0.692 nan 8.300 nan 0.000 0.538 54 D N 0.754 121.329 120.400 0.291 0.000 2.980 54 D HA -0.226 4.420 4.640 0.010 0.000 0.218 54 D C -1.707 174.601 176.300 0.013 0.000 1.225 54 D CA 0.650 54.719 54.000 0.116 0.000 0.804 54 D CB -0.800 40.037 40.800 0.061 0.000 0.906 54 D HN 0.346 nan 8.370 nan 0.000 0.396 55 P HA -0.337 nan 4.420 nan 0.000 0.216 55 P C 1.649 178.891 177.300 -0.097 0.000 1.167 55 P CA 1.494 64.552 63.100 -0.070 0.000 0.933 55 P CB 0.073 31.790 31.700 0.029 0.000 0.793 56 V N 1.188 121.077 119.914 -0.042 0.000 2.237 56 V HA -0.233 3.893 4.120 0.010 0.000 0.245 56 V C 2.849 178.912 176.094 -0.052 0.000 1.046 56 V CA 2.080 64.355 62.300 -0.041 0.000 1.007 56 V CB -1.284 30.527 31.823 -0.018 0.000 0.638 56 V HN 0.025 nan 8.190 nan 0.000 0.445 57 R N 1.042 121.518 120.500 -0.039 0.000 2.153 57 R HA -0.114 4.232 4.340 0.010 0.000 0.252 57 R C 1.181 177.447 176.300 -0.057 0.000 1.158 57 R CA 1.707 57.786 56.100 -0.035 0.000 0.975 57 R CB -0.625 29.667 30.300 -0.014 0.000 0.871 57 R HN 0.660 nan 8.270 nan 0.000 0.450 58 S N -2.102 113.538 115.700 -0.100 0.000 2.556 58 S HA 0.518 4.994 4.470 0.010 0.000 0.271 58 S C 0.476 174.953 174.600 -0.204 0.000 1.135 58 S CA -0.003 58.121 58.200 -0.128 0.000 0.858 58 S CB 2.089 65.218 63.200 -0.118 0.000 1.114 58 S HN 0.462 nan 8.310 nan 0.000 0.468 59 G N 1.640 110.335 108.800 -0.174 0.000 2.661 59 G HA2 -0.182 3.784 3.960 0.010 0.000 0.327 59 G HA3 -0.182 3.784 3.960 0.010 0.000 0.327 59 G C 0.490 175.268 174.900 -0.203 0.000 1.320 59 G CA 1.921 46.903 45.100 -0.196 0.000 0.997 59 G HN 2.181 nan 8.290 nan 0.000 0.543 60 V N -3.504 116.258 119.914 -0.253 0.000 3.119 60 V HA 0.786 4.912 4.120 0.010 0.000 0.309 60 V C 1.731 177.711 176.094 -0.190 0.000 1.304 60 V CA 0.628 62.821 62.300 -0.177 0.000 1.057 60 V CB 1.092 32.851 31.823 -0.106 0.000 1.150 60 V HN 1.064 nan 8.190 nan 0.000 0.474 61 R N -0.523 119.937 120.500 -0.067 0.000 2.096 61 R HA 0.003 4.349 4.340 0.010 0.000 0.240 61 R C -0.019 176.369 176.300 0.147 0.000 1.139 61 R CA 2.195 58.308 56.100 0.021 0.000 0.952 61 R CB -0.079 30.237 30.300 0.026 0.000 0.854 61 R HN 0.665 nan 8.270 nan 0.000 0.436 62 V N 0.336 120.331 119.914 0.135 0.000 2.888 62 V HA 0.236 4.362 4.120 0.010 0.000 0.309 62 V C -1.322 174.899 176.094 0.211 0.000 1.114 62 V CA -1.066 61.413 62.300 0.298 0.000 0.940 62 V CB 1.941 33.857 31.823 0.155 0.000 1.021 62 V HN 0.076 nan 8.190 nan 0.000 0.426 63 K N 1.571 122.210 120.400 0.398 0.000 2.244 63 K HA 0.601 4.927 4.320 0.010 0.000 0.260 63 K C -0.462 176.150 176.600 0.021 0.000 0.951 63 K CA -0.022 56.366 56.287 0.167 0.000 0.826 63 K CB 1.713 34.384 32.500 0.285 0.000 1.108 63 K HN 0.706 nan 8.250 nan 0.000 0.433 64 T N 4.600 119.092 114.554 -0.103 0.000 2.743 64 T HA 0.348 4.703 4.350 0.010 0.000 0.293 64 T C -1.029 173.565 174.700 -0.176 0.000 0.945 64 T CA 0.054 62.115 62.100 -0.065 0.000 1.030 64 T CB -0.108 68.741 68.868 -0.032 0.000 0.912 64 T HN 0.358 nan 8.240 nan 0.000 0.483 65 Y N 1.648 121.986 120.300 0.063 0.000 2.487 65 Y HA 0.503 5.059 4.550 0.010 0.000 0.337 65 Y C 0.601 176.544 175.900 0.072 0.000 1.076 65 Y CA -1.205 56.936 58.100 0.070 0.000 1.115 65 Y CB 1.271 39.778 38.460 0.078 0.000 1.235 65 Y HN 0.470 nan 8.280 nan 0.000 0.468 66 E N 2.791 123.135 120.200 0.240 0.000 2.343 66 E HA 0.224 4.580 4.350 0.010 0.000 0.269 66 E C -1.842 174.871 176.600 0.187 0.000 1.047 66 E CA -1.971 54.534 56.400 0.174 0.000 0.874 66 E CB 0.867 30.642 29.700 0.125 0.000 1.033 66 E HN 0.256 nan 8.360 nan 0.000 0.409 67 P HA -0.236 nan 4.420 nan 0.000 0.217 67 P C 0.457 177.806 177.300 0.082 0.000 1.151 67 P CA 1.359 64.534 63.100 0.126 0.000 0.849 67 P CB 0.197 31.966 31.700 0.115 0.000 0.787 68 E N -0.237 120.013 120.200 0.084 0.000 2.110 68 E HA -0.166 4.190 4.350 0.010 0.000 0.193 68 E C 1.973 178.621 176.600 0.079 0.000 0.988 68 E CA 1.533 57.973 56.400 0.067 0.000 0.804 68 E CB -1.363 28.376 29.700 0.066 0.000 0.745 68 E HN 0.217 nan 8.360 nan 0.000 0.458 69 A N 2.418 125.305 122.820 0.112 0.000 1.828 69 A HA -0.065 4.261 4.320 0.010 0.000 0.215 69 A C 1.390 178.996 177.584 0.037 0.000 1.203 69 A CA 0.707 52.813 52.037 0.116 0.000 0.614 69 A CB -0.526 18.629 19.000 0.258 0.000 0.844 69 A HN 0.125 nan 8.150 nan 0.000 0.445 70 I N -1.904 118.649 120.570 -0.028 0.000 2.938 70 I HA 0.007 4.183 4.170 0.010 0.000 0.285 70 I C 0.239 176.442 176.117 0.143 0.000 1.182 70 I CA -1.112 60.179 61.300 -0.015 0.000 1.388 70 I CB -0.455 37.529 38.000 -0.027 0.000 1.390 70 I HN 0.605 nan 8.210 nan 0.000 0.600 71 W N 6.407 127.733 121.300 0.044 0.000 2.311 71 W HA 0.458 5.124 4.660 0.010 0.000 0.310 71 W C -0.639 175.920 176.519 0.066 0.000 1.274 71 W CA -0.375 56.989 57.345 0.032 0.000 1.215 71 W CB 0.470 29.938 29.460 0.013 0.000 1.227 71 W HN 0.208 nan 8.180 nan 0.000 0.523 72 I N 7.647 127.713 120.570 -0.840 0.000 2.603 72 I HA 0.408 4.584 4.170 0.010 0.000 0.300 72 I C -2.192 172.846 176.117 -1.797 0.000 1.017 72 I CA -2.679 57.938 61.300 -1.138 0.000 1.098 72 I CB 1.204 38.829 38.000 -0.626 0.000 1.279 72 I HN 0.284 nan 8.210 nan 0.000 0.437 73 P HA 0.256 nan 4.420 nan 0.000 0.280 73 P C -0.767 176.121 177.300 -0.687 0.000 1.244 73 P CA -0.330 62.039 63.100 -1.219 0.000 0.784 73 P CB 0.525 31.685 31.700 -0.900 0.000 0.913 74 E N 2.478 122.408 120.200 -0.450 0.000 1.944 74 E HA 0.146 4.502 4.350 0.010 0.000 0.272 74 E C -0.236 176.255 176.600 -0.182 0.000 1.195 74 E CA -0.151 56.086 56.400 -0.271 0.000 0.926 74 E CB 0.025 29.617 29.700 -0.180 0.000 1.051 74 E HN 0.275 nan 8.360 nan 0.000 0.404 75 I N 4.641 125.113 120.570 -0.163 0.000 2.307 75 I HA 0.183 4.359 4.170 0.010 0.000 0.287 75 I C 0.373 176.493 176.117 0.006 0.000 1.054 75 I CA -0.249 61.001 61.300 -0.082 0.000 1.218 75 I CB 0.338 38.292 38.000 -0.077 0.000 1.398 75 I HN 0.293 nan 8.210 nan 0.000 0.475 76 R N 4.664 125.176 120.500 0.020 0.000 2.457 76 R HA 0.511 4.857 4.340 0.010 0.000 0.284 76 R C -0.824 175.566 176.300 0.149 0.000 1.024 76 R CA -0.636 55.519 56.100 0.092 0.000 1.025 76 R CB 1.213 31.540 30.300 0.045 0.000 1.063 76 R HN 0.140 nan 8.270 nan 0.000 0.493 77 F N 0.866 120.791 119.950 -0.042 0.000 2.396 77 F HA 0.095 4.628 4.527 0.010 0.000 0.343 77 F C 1.369 177.190 175.800 0.035 0.000 1.104 77 F CA -0.517 57.478 58.000 -0.008 0.000 1.161 77 F CB 1.217 40.187 39.000 -0.050 0.000 1.146 77 F HN 0.240 nan 8.300 nan 0.000 0.522 78 V N 1.886 121.932 119.914 0.220 0.000 2.300 78 V HA -0.187 3.939 4.120 0.010 0.000 0.241 78 V C 0.767 176.967 176.094 0.177 0.000 1.034 78 V CA 1.319 63.730 62.300 0.185 0.000 1.021 78 V CB -0.615 31.346 31.823 0.230 0.000 0.662 78 V HN 0.788 nan 8.190 nan 0.000 0.458 79 N N 1.014 119.841 118.700 0.210 0.000 3.245 79 N HA 0.335 5.081 4.740 0.010 0.000 0.296 79 N C -0.975 174.580 175.510 0.075 0.000 1.254 79 N CA -0.060 53.069 53.050 0.130 0.000 1.190 79 N CB 0.510 39.064 38.487 0.112 0.000 1.460 79 N HN 0.216 nan 8.380 nan 0.000 0.538 80 V N 0.570 120.524 119.914 0.066 0.000 2.735 80 V HA 0.197 4.323 4.120 0.010 0.000 0.310 80 V C 0.996 177.086 176.094 -0.007 0.000 1.061 80 V CA -0.847 61.459 62.300 0.011 0.000 0.913 80 V CB 1.974 33.805 31.823 0.014 0.000 1.005 80 V HN 0.434 nan 8.190 nan 0.000 0.428 81 E N 2.473 122.650 120.200 -0.037 0.000 2.005 81 E HA -0.132 4.224 4.350 0.010 0.000 0.198 81 E C 0.056 176.643 176.600 -0.022 0.000 1.010 81 E CA 1.460 57.842 56.400 -0.029 0.000 0.825 81 E CB 0.121 29.796 29.700 -0.043 0.000 0.769 81 E HN 0.792 nan 8.360 nan 0.000 0.456 82 N N -0.511 118.170 118.700 -0.033 0.000 2.592 82 N HA 0.416 5.162 4.740 0.010 0.000 0.292 82 N C -0.954 174.538 175.510 -0.030 0.000 1.260 82 N CA -0.395 52.640 53.050 -0.026 0.000 0.910 82 N CB 0.918 39.389 38.487 -0.026 0.000 1.257 82 N HN 0.125 nan 8.380 nan 0.000 0.569 83 A N 0.770 123.577 122.820 -0.023 0.000 2.583 83 A HA -0.052 4.274 4.320 0.010 0.000 0.249 83 A C 0.211 177.765 177.584 -0.050 0.000 1.035 83 A CA 0.188 52.209 52.037 -0.026 0.000 0.777 83 A CB -0.469 18.521 19.000 -0.017 0.000 0.942 83 A HN 0.614 nan 8.150 nan 0.000 0.516 84 R N 2.547 122.995 120.500 -0.088 0.000 2.678 84 R HA 0.029 4.374 4.340 0.010 0.000 0.264 84 R C -0.538 175.728 176.300 -0.057 0.000 0.995 84 R CA 0.105 56.116 56.100 -0.147 0.000 1.098 84 R CB 0.421 30.521 30.300 -0.334 0.000 0.949 84 R HN 0.654 nan 8.270 nan 0.000 0.422 85 D N 1.368 121.759 120.400 -0.015 0.000 2.460 85 D HA 0.301 4.947 4.640 0.010 0.000 0.268 85 D C -1.209 175.127 176.300 0.060 0.000 1.153 85 D CA -0.261 53.747 54.000 0.014 0.000 0.929 85 D CB 0.843 41.640 40.800 -0.005 0.000 1.015 85 D HN 0.623 nan 8.370 nan 0.000 0.502 86 A N 2.693 125.564 122.820 0.085 0.000 2.330 86 A HA 0.575 4.901 4.320 0.010 0.000 0.327 86 A C -0.526 177.124 177.584 0.109 0.000 1.155 86 A CA -0.738 51.383 52.037 0.140 0.000 0.803 86 A CB 1.222 20.337 19.000 0.192 0.000 1.208 86 A HN 0.299 nan 8.150 nan 0.000 0.477 87 D N 0.870 121.334 120.400 0.108 0.000 2.185 87 D HA 0.472 5.118 4.640 0.010 0.000 0.247 87 D C -0.407 175.949 176.300 0.092 0.000 1.027 87 D CA -0.140 53.913 54.000 0.088 0.000 0.861 87 D CB 1.891 42.732 40.800 0.068 0.000 1.202 87 D HN 0.181 nan 8.370 nan 0.000 0.453 88 V N 2.239 122.199 119.914 0.075 0.000 2.498 88 V HA 0.081 4.207 4.120 0.010 0.000 0.279 88 V C 1.231 177.325 176.094 -0.001 0.000 1.048 88 V CA -0.288 62.029 62.300 0.027 0.000 0.967 88 V CB 1.706 33.584 31.823 0.091 0.000 0.988 88 V HN 0.404 nan 8.190 nan 0.000 0.473 89 V N 3.025 122.897 119.914 -0.070 0.000 2.575 89 V HA 0.175 4.301 4.120 0.010 0.000 0.242 89 V C 0.292 176.346 176.094 -0.068 0.000 1.045 89 V CA 1.420 63.690 62.300 -0.050 0.000 1.065 89 V CB 0.446 32.224 31.823 -0.075 0.000 0.717 89 V HN 1.070 nan 8.190 nan 0.000 0.467 90 D N -2.028 118.307 120.400 -0.108 0.000 2.722 90 D HA 0.332 4.978 4.640 0.010 0.000 0.231 90 D C -1.476 174.807 176.300 -0.028 0.000 1.218 90 D CA -0.335 53.634 54.000 -0.052 0.000 0.753 90 D CB 1.173 41.935 40.800 -0.062 0.000 1.471 90 D HN 0.051 nan 8.370 nan 0.000 0.455 91 I N 1.482 122.086 120.570 0.057 0.000 2.498 91 I HA 0.502 4.678 4.170 0.010 0.000 0.290 91 I C -0.587 175.593 176.117 0.105 0.000 1.032 91 I CA -0.684 60.688 61.300 0.119 0.000 1.073 91 I CB 2.165 40.298 38.000 0.222 0.000 1.251 91 I HN 0.162 nan 8.210 nan 0.000 0.426 92 S N 4.633 120.374 115.700 0.068 0.000 2.746 92 S HA 0.335 4.811 4.470 0.010 0.000 0.273 92 S C -0.469 174.146 174.600 0.025 0.000 1.172 92 S CA -0.459 57.778 58.200 0.062 0.000 1.116 92 S CB 1.672 64.886 63.200 0.023 0.000 1.057 92 S HN 0.275 nan 8.310 nan 0.000 0.483 93 V N 3.372 123.341 119.914 0.091 0.000 2.455 93 V HA 0.316 4.442 4.120 0.010 0.000 0.273 93 V C 0.875 176.880 176.094 -0.150 0.000 1.045 93 V CA -0.074 62.193 62.300 -0.055 0.000 0.976 93 V CB 1.406 33.240 31.823 0.018 0.000 0.993 93 V HN 0.830 nan 8.190 nan 0.000 0.475 94 S N 6.372 121.942 115.700 -0.216 0.000 2.608 94 S HA 0.264 4.740 4.470 0.010 0.000 0.261 94 S C -1.286 173.014 174.600 -0.501 0.000 1.314 94 S CA -1.002 57.086 58.200 -0.186 0.000 0.992 94 S CB 1.139 64.269 63.200 -0.117 0.000 0.935 94 S HN 0.588 nan 8.310 nan 0.000 0.564 95 P HA -0.155 nan 4.420 nan 0.000 0.214 95 P C 0.703 177.846 177.300 -0.262 0.000 1.169 95 P CA 1.615 64.603 63.100 -0.188 0.000 0.908 95 P CB -0.242 31.573 31.700 0.193 0.000 0.791 96 D N -1.601 118.715 120.400 -0.140 0.000 2.411 96 D HA -0.021 4.625 4.640 0.010 0.000 0.226 96 D C 1.225 177.434 176.300 -0.152 0.000 0.988 96 D CA 1.155 55.091 54.000 -0.106 0.000 0.938 96 D CB -1.274 39.486 40.800 -0.067 0.000 0.883 96 D HN 0.356 nan 8.370 nan 0.000 0.525 97 G N -1.431 107.214 108.800 -0.257 0.000 2.131 97 G HA2 -0.233 3.733 3.960 0.010 0.000 0.223 97 G HA3 -0.233 3.733 3.960 0.010 0.000 0.223 97 G C 0.198 174.939 174.900 -0.265 0.000 0.990 97 G CA 0.103 45.049 45.100 -0.256 0.000 0.671 97 G HN 0.484 nan 8.290 nan 0.000 0.521 98 T N 0.891 115.286 114.554 -0.266 0.000 2.817 98 T HA 0.520 4.876 4.350 0.010 0.000 0.293 98 T C 0.612 175.094 174.700 -0.364 0.000 0.964 98 T CA 0.010 61.946 62.100 -0.274 0.000 1.085 98 T CB 1.478 70.243 68.868 -0.171 0.000 0.921 98 T HN 0.600 nan 8.240 nan 0.000 0.502 99 V N 5.218 124.782 119.914 -0.584 0.000 2.472 99 V HA 0.455 4.581 4.120 0.010 0.000 0.290 99 V C 0.001 175.829 176.094 -0.443 0.000 1.037 99 V CA -0.894 60.998 62.300 -0.679 0.000 0.908 99 V CB 1.676 32.630 31.823 -1.448 0.000 0.985 99 V HN 0.684 nan 8.190 nan 0.000 0.454 100 Q N 3.281 122.952 119.800 -0.215 0.000 2.413 100 Q HA 0.357 4.703 4.340 0.010 0.000 0.258 100 Q C -1.441 174.588 176.000 0.047 0.000 1.037 100 Q CA -0.396 55.370 55.803 -0.062 0.000 0.764 100 Q CB 2.093 30.803 28.738 -0.048 0.000 1.217 100 Q HN 0.810 nan 8.270 nan 0.000 0.490 101 Y N 2.950 123.255 120.300 0.009 0.000 2.334 101 Y HA 0.551 5.107 4.550 0.010 0.000 0.328 101 Y C -1.387 174.542 175.900 0.047 0.000 1.130 101 Y CA -1.038 57.112 58.100 0.085 0.000 1.163 101 Y CB 0.927 39.538 38.460 0.252 0.000 1.207 101 Y HN 0.521 nan 8.280 nan 0.000 0.471 102 L N 6.585 127.416 121.223 -0.654 0.000 2.528 102 L HA 0.391 4.737 4.340 0.010 0.000 0.267 102 L C -1.295 175.189 176.870 -0.645 0.000 0.961 102 L CA -0.276 54.215 54.840 -0.581 0.000 0.866 102 L CB 1.601 43.404 42.059 -0.427 0.000 1.248 102 L HN 0.822 nan 8.230 nan 0.000 0.404 103 E N 3.590 123.515 120.200 -0.458 0.000 2.316 103 E HA 0.635 4.991 4.350 0.010 0.000 0.258 103 E C -0.788 175.967 176.600 0.257 0.000 0.952 103 E CA -1.150 55.183 56.400 -0.112 0.000 0.818 103 E CB 1.777 31.481 29.700 0.007 0.000 1.260 103 E HN 0.379 nan 8.360 nan 0.000 0.416 104 R N 1.646 122.335 120.500 0.315 0.000 2.607 104 R HA 0.187 4.533 4.340 0.010 0.000 0.278 104 R C -1.355 175.065 176.300 0.200 0.000 1.637 104 R CA -0.475 55.841 56.100 0.359 0.000 1.325 104 R CB 0.190 30.673 30.300 0.305 0.000 1.211 104 R HN 0.571 nan 8.270 nan 0.000 0.565 105 F N 0.875 120.863 119.950 0.063 0.000 2.368 105 F HA 0.674 5.207 4.527 0.010 0.000 0.308 105 F C -0.134 175.630 175.800 -0.061 0.000 1.198 105 F CA -1.046 56.935 58.000 -0.031 0.000 1.130 105 F CB 0.877 39.806 39.000 -0.118 0.000 1.300 105 F HN 0.206 nan 8.300 nan 0.000 0.537 106 S N 0.504 116.104 115.700 -0.167 0.000 2.689 106 S HA 0.847 5.323 4.470 0.010 0.000 0.274 106 S C -1.148 173.386 174.600 -0.111 0.000 1.176 106 S CA -0.184 57.864 58.200 -0.253 0.000 1.014 106 S CB 0.710 63.834 63.200 -0.127 0.000 1.071 106 S HN 1.572 nan 8.310 nan 0.000 0.478 107 A N 2.772 125.505 122.820 -0.146 0.000 2.556 107 A HA 0.887 5.213 4.320 0.010 0.000 0.294 107 A C -0.481 176.959 177.584 -0.240 0.000 1.091 107 A CA -1.156 50.791 52.037 -0.150 0.000 0.704 107 A CB 1.506 20.402 19.000 -0.172 0.000 1.300 107 A HN 1.104 nan 8.150 nan 0.000 0.406 108 R N 1.047 121.410 120.500 -0.229 0.000 2.297 108 R HA 0.633 4.979 4.340 0.010 0.000 0.308 108 R C -1.569 174.528 176.300 -0.338 0.000 1.029 108 R CA -0.268 55.637 56.100 -0.324 0.000 0.929 108 R CB 0.958 31.128 30.300 -0.218 0.000 1.046 108 R HN 0.369 nan 8.270 nan 0.000 0.461 109 V N 5.663 125.228 119.914 -0.582 0.000 2.435 109 V HA 0.277 4.403 4.120 0.010 0.000 0.290 109 V C 0.131 176.041 176.094 -0.307 0.000 1.030 109 V CA -0.905 61.092 62.300 -0.506 0.000 0.881 109 V CB 1.571 32.848 31.823 -0.910 0.000 0.983 109 V HN 0.757 nan 8.190 nan 0.000 0.445 110 L N 4.226 125.387 121.223 -0.103 0.000 2.407 110 L HA 0.448 4.794 4.340 0.010 0.000 0.261 110 L C 0.338 177.243 176.870 0.059 0.000 1.108 110 L CA 0.280 55.116 54.840 -0.006 0.000 0.995 110 L CB 0.723 42.789 42.059 0.012 0.000 1.349 110 L HN 0.769 nan 8.230 nan 0.000 0.423 111 S N 5.184 120.958 115.700 0.124 0.000 2.475 111 S HA 0.641 5.117 4.470 0.010 0.000 0.298 111 S C -2.438 172.216 174.600 0.089 0.000 1.119 111 S CA -1.519 56.758 58.200 0.129 0.000 1.085 111 S CB 1.408 64.697 63.200 0.148 0.000 1.028 111 S HN 0.327 nan 8.310 nan 0.000 0.489 112 P HA 0.335 nan 4.420 nan 0.000 0.272 112 P C -1.142 176.137 177.300 -0.036 0.000 1.230 112 P CA -0.399 62.733 63.100 0.054 0.000 0.788 112 P CB 0.533 32.276 31.700 0.072 0.000 0.949 113 L N 0.578 121.745 121.223 -0.094 0.000 2.333 113 L HA 0.518 4.864 4.340 0.010 0.000 0.263 113 L C -0.062 176.592 176.870 -0.360 0.000 1.014 113 L CA -0.685 53.970 54.840 -0.308 0.000 0.820 113 L CB 1.769 43.516 42.059 -0.520 0.000 1.352 113 L HN 0.215 nan 8.230 nan 0.000 0.421 114 D N -0.099 120.076 120.400 -0.374 0.000 2.464 114 D HA 0.348 4.994 4.640 0.010 0.000 0.243 114 D C -0.164 176.044 176.300 -0.154 0.000 1.104 114 D CA -0.247 53.619 54.000 -0.222 0.000 0.883 114 D CB 0.566 41.247 40.800 -0.198 0.000 1.050 114 D HN 0.291 nan 8.370 nan 0.000 0.524 115 F N 1.741 121.887 119.950 0.327 0.000 2.769 115 F HA 0.231 4.764 4.527 0.010 0.000 0.304 115 F C 2.261 178.292 175.800 0.384 0.000 1.158 115 F CA -0.238 57.980 58.000 0.364 0.000 1.398 115 F CB 0.046 39.213 39.000 0.278 0.000 1.094 115 F HN 0.277 nan 8.300 nan 0.000 0.553 116 R N 0.648 121.374 120.500 0.377 0.000 2.105 116 R HA -0.086 4.260 4.340 0.010 0.000 0.239 116 R C 1.379 177.723 176.300 0.072 0.000 1.135 116 R CA 1.277 57.471 56.100 0.155 0.000 0.967 116 R CB -0.042 30.146 30.300 -0.187 0.000 0.861 116 R HN 0.236 nan 8.270 nan 0.000 0.442 117 R N -0.611 119.933 120.500 0.072 0.000 2.552 117 R HA 0.016 4.361 4.340 0.010 0.000 0.314 117 R C 0.439 176.951 176.300 0.354 0.000 1.041 117 R CA -0.238 55.914 56.100 0.087 0.000 1.076 117 R CB 0.086 30.129 30.300 -0.428 0.000 1.290 117 R HN 0.189 nan 8.270 nan 0.000 0.563 118 Y N 3.256 123.767 120.300 0.351 0.000 1.971 118 Y HA -0.360 4.195 4.550 0.010 0.000 0.181 118 Y C -1.150 174.858 175.900 0.180 0.000 1.167 118 Y CA 2.722 61.035 58.100 0.355 0.000 0.869 118 Y CB -1.631 37.064 38.460 0.391 0.000 0.693 118 Y HN 0.073 nan 8.280 nan 0.000 0.587 119 P HA -0.069 nan 4.420 nan 0.000 0.223 119 P C 0.022 176.679 177.300 -1.071 0.000 1.151 119 P CA 1.725 64.175 63.100 -1.083 0.000 0.787 119 P CB -0.213 30.982 31.700 -0.842 0.000 0.788 120 F N 0.785 120.665 119.950 -0.116 0.000 2.532 120 F HA 0.257 4.790 4.527 0.010 0.000 0.313 120 F C 0.289 175.985 175.800 -0.174 0.000 1.301 120 F CA -1.189 56.719 58.000 -0.154 0.000 1.154 120 F CB 0.003 38.981 39.000 -0.037 0.000 1.335 120 F HN -0.144 nan 8.300 nan 0.000 0.542 121 D N -0.746 119.620 120.400 -0.057 0.000 2.342 121 D HA 0.464 5.110 4.640 0.010 0.000 0.243 121 D C -0.604 175.717 176.300 0.035 0.000 1.019 121 D CA -0.653 53.333 54.000 -0.023 0.000 0.864 121 D CB 2.097 42.930 40.800 0.054 0.000 1.315 121 D HN -0.048 nan 8.370 nan 0.000 0.468 122 S N 0.595 116.311 115.700 0.027 0.000 2.537 122 S HA 0.468 4.944 4.470 0.010 0.000 0.301 122 S C -0.649 173.978 174.600 0.044 0.000 1.092 122 S CA -0.703 57.548 58.200 0.084 0.000 1.048 122 S CB 1.434 64.647 63.200 0.022 0.000 1.053 122 S HN 0.356 nan 8.310 nan 0.000 0.501 123 Q N 0.939 120.758 119.800 0.033 0.000 2.416 123 Q HA 0.540 4.886 4.340 0.010 0.000 0.279 123 Q C -0.613 175.269 176.000 -0.198 0.000 1.101 123 Q CA -0.566 55.159 55.803 -0.130 0.000 0.830 123 Q CB 1.908 30.477 28.738 -0.281 0.000 1.402 123 Q HN 0.660 nan 8.270 nan 0.000 0.445 124 T N 0.625 115.024 114.554 -0.257 0.000 3.077 124 T HA 0.508 4.864 4.350 0.010 0.000 0.359 124 T C -0.657 173.727 174.700 -0.528 0.000 1.108 124 T CA -0.426 61.483 62.100 -0.318 0.000 1.170 124 T CB -0.462 68.281 68.868 -0.208 0.000 1.045 124 T HN 0.367 nan 8.240 nan 0.000 0.505 125 L N 4.762 125.662 121.223 -0.538 0.000 2.436 125 L HA 0.543 4.889 4.340 0.010 0.000 0.265 125 L C 0.623 177.173 176.870 -0.534 0.000 1.168 125 L CA -0.839 53.686 54.840 -0.526 0.000 0.815 125 L CB 0.512 42.128 42.059 -0.739 0.000 1.109 125 L HN 0.553 nan 8.230 nan 0.000 0.462 126 H N 2.909 121.951 119.070 -0.046 0.000 2.572 126 H HA 0.597 5.159 4.556 0.010 0.000 0.359 126 H C -0.660 174.563 175.328 -0.174 0.000 1.134 126 H CA -0.531 55.421 56.048 -0.160 0.000 1.187 126 H CB 2.528 32.027 29.762 -0.438 0.000 1.597 126 H HN 0.387 nan 8.280 nan 0.000 0.524 127 I N 1.867 122.447 120.570 0.018 0.000 2.608 127 I HA 0.099 4.275 4.170 0.010 0.000 0.295 127 I C -0.291 175.826 176.117 -0.000 0.000 1.049 127 I CA -0.583 60.742 61.300 0.042 0.000 1.063 127 I CB 1.956 40.120 38.000 0.273 0.000 1.248 127 I HN 0.461 nan 8.210 nan 0.000 0.424 128 Y N 3.685 124.009 120.300 0.041 0.000 2.583 128 Y HA 0.371 4.927 4.550 0.010 0.000 0.270 128 Y C 0.140 175.967 175.900 -0.121 0.000 1.113 128 Y CA -0.308 57.794 58.100 0.002 0.000 1.307 128 Y CB 0.111 38.595 38.460 0.040 0.000 1.369 128 Y HN 0.280 nan 8.280 nan 0.000 0.506 129 L N 0.986 122.123 121.223 -0.144 0.000 2.895 129 L HA -0.196 4.150 4.340 0.010 0.000 0.661 129 L C -0.515 176.343 176.870 -0.020 0.000 1.020 129 L CA 0.168 54.887 54.840 -0.202 0.000 1.342 129 L CB -1.804 40.121 42.059 -0.224 0.000 1.851 129 L HN 0.193 nan 8.230 nan 0.000 0.881 130 I N -0.639 119.934 120.570 0.006 0.000 3.210 130 I HA 0.905 5.081 4.170 0.010 0.000 0.316 130 I C 0.332 176.451 176.117 0.004 0.000 1.067 130 I CA -1.154 60.165 61.300 0.033 0.000 1.047 130 I CB 1.918 39.943 38.000 0.042 0.000 1.352 130 I HN 0.185 nan 8.210 nan 0.000 0.565 131 V N 2.033 121.956 119.914 0.014 0.000 2.775 131 V HA 0.387 4.513 4.120 0.010 0.000 0.295 131 V C -0.935 175.164 176.094 0.007 0.000 1.226 131 V CA -0.433 61.860 62.300 -0.012 0.000 0.934 131 V CB 1.770 33.571 31.823 -0.036 0.000 1.056 131 V HN 0.890 nan 8.190 nan 0.000 0.436 132 R N 3.764 124.265 120.500 0.001 0.000 2.500 132 R HA 0.771 5.117 4.340 0.010 0.000 0.277 132 R C -0.129 176.180 176.300 0.016 0.000 1.026 132 R CA -0.179 55.929 56.100 0.012 0.000 1.058 132 R CB 1.720 32.023 30.300 0.005 0.000 1.078 132 R HN 0.836 nan 8.270 nan 0.000 0.509 133 S N 0.890 116.601 115.700 0.019 0.000 2.745 133 S HA 0.417 4.893 4.470 0.010 0.000 0.292 133 S C 0.365 174.976 174.600 0.018 0.000 1.133 133 S CA -0.978 57.234 58.200 0.020 0.000 0.998 133 S CB 1.977 65.182 63.200 0.009 0.000 1.087 133 S HN 0.466 nan 8.310 nan 0.000 0.551 134 V N 0.284 120.205 119.914 0.012 0.000 4.233 134 V HA 0.230 4.356 4.120 0.010 0.000 0.183 134 V C 0.648 176.735 176.094 -0.013 0.000 1.097 134 V CA 0.439 62.744 62.300 0.008 0.000 1.385 134 V CB -0.501 31.338 31.823 0.028 0.000 1.805 134 V HN 0.959 nan 8.190 nan 0.000 0.496 135 D N -1.106 119.274 120.400 -0.033 0.000 2.510 135 D HA 0.125 4.771 4.640 0.010 0.000 0.234 135 D C 0.205 176.471 176.300 -0.056 0.000 1.178 135 D CA 0.296 54.272 54.000 -0.041 0.000 0.816 135 D CB 0.353 41.125 40.800 -0.045 0.000 1.143 135 D HN 0.408 nan 8.370 nan 0.000 0.526 136 T N 0.656 115.167 114.554 -0.072 0.000 2.855 136 T HA 0.495 4.851 4.350 0.010 0.000 0.281 136 T C -0.178 174.493 174.700 -0.049 0.000 1.007 136 T CA -0.903 61.153 62.100 -0.074 0.000 1.009 136 T CB 1.863 70.660 68.868 -0.118 0.000 0.983 136 T HN -0.102 nan 8.240 nan 0.000 0.455 137 R N 2.244 122.723 120.500 -0.035 0.000 2.539 137 R HA 0.350 4.696 4.340 0.010 0.000 0.275 137 R C -0.375 175.916 176.300 -0.015 0.000 1.077 137 R CA -0.477 55.610 56.100 -0.021 0.000 1.097 137 R CB 0.001 30.289 30.300 -0.020 0.000 1.018 137 R HN 0.600 nan 8.270 nan 0.000 0.483 138 N N 1.276 119.974 118.700 -0.003 0.000 2.417 138 N HA 0.388 5.134 4.740 0.010 0.000 0.274 138 N C -0.636 174.872 175.510 -0.004 0.000 0.987 138 N CA -0.271 52.781 53.050 0.004 0.000 0.912 138 N CB 1.516 40.013 38.487 0.017 0.000 1.177 138 N HN 0.340 nan 8.380 nan 0.000 0.490 139 I N 2.444 123.011 120.570 -0.004 0.000 2.377 139 I HA 0.342 4.518 4.170 0.010 0.000 0.293 139 I C 0.116 176.235 176.117 0.002 0.000 0.987 139 I CA -1.171 60.121 61.300 -0.013 0.000 1.185 139 I CB 1.318 39.306 38.000 -0.019 0.000 1.341 139 I HN 0.212 nan 8.210 nan 0.000 0.455 140 V N 5.245 125.157 119.914 -0.004 0.000 2.863 140 V HA 0.673 4.798 4.120 0.010 0.000 0.307 140 V C -0.311 175.789 176.094 0.010 0.000 1.061 140 V CA -0.595 61.713 62.300 0.013 0.000 1.024 140 V CB 1.881 33.712 31.823 0.013 0.000 1.049 140 V HN 0.682 nan 8.190 nan 0.000 0.471 141 L N 1.076 122.317 121.223 0.030 0.000 2.710 141 L HA 0.774 5.120 4.340 0.010 0.000 0.260 141 L C -0.287 176.607 176.870 0.039 0.000 0.993 141 L CA -0.687 54.161 54.840 0.014 0.000 0.877 141 L CB 2.083 44.144 42.059 0.004 0.000 1.461 141 L HN 1.031 nan 8.230 nan 0.000 0.413 142 A N 1.700 124.525 122.820 0.009 0.000 2.331 142 A HA 0.638 4.964 4.320 0.010 0.000 0.283 142 A C -0.850 176.760 177.584 0.043 0.000 1.142 142 A CA -0.301 51.756 52.037 0.033 0.000 0.812 142 A CB 1.002 19.965 19.000 -0.062 0.000 1.074 142 A HN 0.341 nan 8.150 nan 0.000 0.497 143 V N 3.518 123.480 119.914 0.080 0.000 2.293 143 V HA 0.147 4.273 4.120 0.010 0.000 0.275 143 V C -0.117 176.021 176.094 0.073 0.000 1.021 143 V CA -0.406 61.934 62.300 0.068 0.000 0.815 143 V CB 1.018 32.887 31.823 0.076 0.000 1.025 143 V HN 0.953 nan 8.190 nan 0.000 0.448 144 D N 3.834 124.262 120.400 0.047 0.000 2.392 144 D HA -0.037 4.609 4.640 0.010 0.000 0.228 144 D C 1.561 177.900 176.300 0.065 0.000 1.003 144 D CA 0.735 54.761 54.000 0.044 0.000 0.917 144 D CB 0.448 41.257 40.800 0.015 0.000 0.890 144 D HN 0.495 nan 8.370 nan 0.000 0.532 145 L N -0.226 121.040 121.223 0.071 0.000 2.477 145 L HA 0.071 4.417 4.340 0.010 0.000 0.220 145 L C 1.512 178.447 176.870 0.108 0.000 1.106 145 L CA 0.544 55.431 54.840 0.078 0.000 0.851 145 L CB 0.264 42.355 42.059 0.054 0.000 0.994 145 L HN -0.219 nan 8.230 nan 0.000 0.462 146 E N -0.427 119.847 120.200 0.124 0.000 2.501 146 E HA -0.016 4.340 4.350 0.010 0.000 0.201 146 E C 1.596 178.340 176.600 0.240 0.000 1.016 146 E CA -0.016 56.485 56.400 0.168 0.000 0.920 146 E CB 0.420 30.198 29.700 0.131 0.000 1.023 146 E HN 0.068 nan 8.360 nan 0.000 0.474 147 K N 0.641 121.161 120.400 0.200 0.000 2.380 147 K HA 0.016 4.342 4.320 0.010 0.000 0.198 147 K C 1.222 177.901 176.600 0.132 0.000 1.070 147 K CA 0.657 57.051 56.287 0.180 0.000 1.040 147 K CB 0.589 33.172 32.500 0.139 0.000 0.903 147 K HN 0.135 nan 8.250 nan 0.000 0.549 148 V N 0.331 120.350 119.914 0.176 0.000 3.362 148 V HA 0.035 4.161 4.120 0.010 0.000 0.275 148 V C 1.005 177.240 176.094 0.235 0.000 1.208 148 V CA 0.564 62.974 62.300 0.183 0.000 1.195 148 V CB -2.133 29.808 31.823 0.197 0.000 0.843 148 V HN 0.212 nan 8.190 nan 0.000 0.556 149 G N 1.059 110.027 108.800 0.281 0.000 2.097 149 G HA2 0.246 4.212 3.960 0.010 0.000 0.256 149 G HA3 0.246 4.212 3.960 0.010 0.000 0.256 149 G C -0.109 174.800 174.900 0.015 0.000 1.082 149 G CA 0.659 45.822 45.100 0.105 0.000 0.956 149 G HN 0.922 nan 8.290 nan 0.000 0.420 150 K N 2.046 122.077 120.400 -0.615 0.000 3.221 150 K HA -0.072 4.254 4.320 0.010 0.000 0.405 150 K C -0.780 175.551 176.600 -0.448 0.000 1.279 150 K CA -0.597 55.484 56.287 -0.342 0.000 1.004 150 K CB -0.127 32.358 32.500 -0.024 0.000 1.209 150 K HN 0.637 nan 8.250 nan 0.000 0.438 151 N N 0.739 119.264 118.700 -0.291 0.000 2.431 151 N HA 0.189 4.935 4.740 0.010 0.000 0.289 151 N C -0.286 175.215 175.510 -0.014 0.000 1.277 151 N CA -0.449 52.560 53.050 -0.067 0.000 0.972 151 N CB 0.532 39.019 38.487 -0.000 0.000 1.143 151 N HN 0.439 nan 8.380 nan 0.000 0.578 152 D N -0.274 120.140 120.400 0.023 0.000 2.388 152 D HA 0.128 4.774 4.640 0.010 0.000 0.221 152 D C -0.641 175.645 176.300 -0.024 0.000 1.133 152 D CA 0.412 54.415 54.000 0.005 0.000 0.831 152 D CB 0.198 41.010 40.800 0.020 0.000 0.962 152 D HN 0.358 nan 8.370 nan 0.000 0.502 153 D N -0.178 120.204 120.400 -0.031 0.000 2.556 153 D HA 0.034 4.680 4.640 0.010 0.000 0.237 153 D C 0.358 176.626 176.300 -0.053 0.000 1.296 153 D CA -0.019 53.943 54.000 -0.063 0.000 0.807 153 D CB 1.488 42.261 40.800 -0.045 0.000 1.084 153 D HN -0.017 nan 8.370 nan 0.000 0.510 154 V N 0.536 120.432 119.914 -0.030 0.000 2.450 154 V HA 0.139 4.264 4.120 0.010 0.000 0.281 154 V C 1.315 177.460 176.094 0.085 0.000 1.019 154 V CA -0.201 62.105 62.300 0.009 0.000 1.062 154 V CB -0.065 31.732 31.823 -0.042 0.000 0.979 154 V HN -0.032 nan 8.190 nan 0.000 0.477 155 F N 3.701 123.651 119.950 0.001 0.000 2.123 155 F HA 0.303 4.836 4.527 0.010 0.000 0.276 155 F C 1.180 177.005 175.800 0.042 0.000 1.198 155 F CA 0.171 58.187 58.000 0.026 0.000 1.102 155 F CB 0.247 39.274 39.000 0.045 0.000 1.023 155 F HN 0.521 nan 8.300 nan 0.000 0.506 156 L N 2.316 123.728 121.223 0.314 0.000 3.523 156 L HA -0.164 4.182 4.340 0.010 0.000 0.668 156 L C -0.153 176.848 176.870 0.220 0.000 1.211 156 L CA 0.635 55.560 54.840 0.141 0.000 1.096 156 L CB -2.128 39.963 42.059 0.053 0.000 1.617 156 L HN 0.535 nan 8.230 nan 0.000 0.873 157 T N 0.065 114.612 114.554 -0.012 0.000 2.891 157 T HA 0.404 4.760 4.350 0.010 0.000 0.296 157 T C 1.543 176.363 174.700 0.201 0.000 1.025 157 T CA 0.318 62.440 62.100 0.037 0.000 1.149 157 T CB 0.778 69.548 68.868 -0.163 0.000 1.007 157 T HN 2.207 nan 8.240 nan 0.000 0.528 158 G N 1.717 110.594 108.800 0.128 0.000 2.160 158 G HA2 -0.212 3.754 3.960 0.010 0.000 0.251 158 G HA3 -0.212 3.754 3.960 0.010 0.000 0.251 158 G C -0.343 174.403 174.900 -0.256 0.000 1.008 158 G CA 0.003 45.077 45.100 -0.044 0.000 0.724 158 G HN 0.869 nan 8.290 nan 0.000 0.514 159 W N -0.071 121.233 121.300 0.006 0.000 3.097 159 W HA 0.521 5.188 4.660 0.010 0.000 0.335 159 W C -0.713 175.798 176.519 -0.014 0.000 1.114 159 W CA -1.002 56.331 57.345 -0.021 0.000 1.231 159 W CB 1.299 30.733 29.460 -0.043 0.000 1.388 159 W HN -0.041 nan 8.180 nan 0.000 0.485 160 D N 3.299 123.816 120.400 0.195 0.000 2.277 160 D HA 0.314 4.960 4.640 0.010 0.000 0.249 160 D C -0.136 176.239 176.300 0.124 0.000 1.134 160 D CA -0.016 54.055 54.000 0.117 0.000 0.863 160 D CB 1.418 42.253 40.800 0.059 0.000 1.143 160 D HN 0.209 nan 8.370 nan 0.000 0.458 161 I N 2.408 123.022 120.570 0.074 0.000 2.312 161 I HA 0.037 4.213 4.170 0.010 0.000 0.291 161 I C 1.332 177.461 176.117 0.020 0.000 1.031 161 I CA -0.267 61.048 61.300 0.025 0.000 1.293 161 I CB 1.315 39.309 38.000 -0.010 0.000 1.403 161 I HN 0.224 nan 8.210 nan 0.000 0.484 162 E N 3.177 123.386 120.200 0.015 0.000 2.075 162 E HA 0.033 4.389 4.350 0.010 0.000 0.190 162 E C -0.214 176.403 176.600 0.029 0.000 0.969 162 E CA 0.657 57.070 56.400 0.022 0.000 0.815 162 E CB 0.407 30.119 29.700 0.020 0.000 0.776 162 E HN 0.707 nan 8.360 nan 0.000 0.457 163 S N -1.018 114.705 115.700 0.038 0.000 2.586 163 S HA 0.255 4.731 4.470 0.010 0.000 0.296 163 S C -1.202 173.495 174.600 0.161 0.000 1.120 163 S CA -0.826 57.420 58.200 0.078 0.000 0.927 163 S CB -0.461 62.771 63.200 0.053 0.000 1.114 163 S HN 0.162 nan 8.310 nan 0.000 0.453 164 F N 4.270 124.213 119.950 -0.010 0.000 2.334 164 F HA 0.555 5.088 4.527 0.010 0.000 0.367 164 F C 0.729 176.557 175.800 0.046 0.000 1.115 164 F CA -0.078 57.931 58.000 0.016 0.000 1.116 164 F CB 0.754 39.765 39.000 0.019 0.000 1.230 164 F HN 0.973 nan 8.300 nan 0.000 0.484 165 T N 2.448 116.992 114.554 -0.017 0.000 2.718 165 T HA 0.927 5.283 4.350 0.010 0.000 0.267 165 T C -0.733 173.797 174.700 -0.283 0.000 0.957 165 T CA -0.891 61.115 62.100 -0.156 0.000 1.025 165 T CB 1.826 70.662 68.868 -0.054 0.000 1.355 165 T HN 0.713 nan 8.240 nan 0.000 0.572 166 A N -0.002 122.652 122.820 -0.276 0.000 2.594 166 A HA 0.610 4.936 4.320 0.010 0.000 0.296 166 A C -0.959 176.465 177.584 -0.266 0.000 1.061 166 A CA -0.819 50.976 52.037 -0.404 0.000 0.689 166 A CB 1.348 19.778 19.000 -0.950 0.000 1.280 166 A HN 0.926 nan 8.150 nan 0.000 0.406 167 V N 3.843 123.631 119.914 -0.210 0.000 2.397 167 V HA 0.125 4.250 4.120 0.010 0.000 0.262 167 V C 1.892 177.893 176.094 -0.156 0.000 1.047 167 V CA 0.522 62.742 62.300 -0.134 0.000 1.003 167 V CB 0.135 31.910 31.823 -0.079 0.000 1.037 167 V HN 1.201 nan 8.190 nan 0.000 0.480 168 V N 2.717 122.554 119.914 -0.130 0.000 2.324 168 V HA -0.143 3.982 4.120 0.010 0.000 0.250 168 V C 1.166 177.202 176.094 -0.096 0.000 1.060 168 V CA 1.207 63.440 62.300 -0.112 0.000 1.042 168 V CB -0.646 31.129 31.823 -0.080 0.000 0.650 168 V HN 0.699 nan 8.190 nan 0.000 0.450 169 K N 2.887 123.234 120.400 -0.089 0.000 2.349 169 K HA 0.358 4.684 4.320 0.010 0.000 0.289 169 K C -2.285 174.251 176.600 -0.106 0.000 1.064 169 K CA -1.507 54.728 56.287 -0.087 0.000 0.947 169 K CB 0.806 33.258 32.500 -0.081 0.000 1.007 169 K HN 0.436 nan 8.250 nan 0.000 0.478 170 P HA 0.137 nan 4.420 nan 0.000 0.276 170 P C -1.061 176.120 177.300 -0.199 0.000 1.252 170 P CA -0.603 62.418 63.100 -0.133 0.000 0.802 170 P CB 0.796 32.433 31.700 -0.105 0.000 1.035 171 A N 1.919 124.568 122.820 -0.285 0.000 2.256 171 A HA 0.430 4.756 4.320 0.010 0.000 0.317 171 A C -0.457 176.668 177.584 -0.765 0.000 1.318 171 A CA -0.548 51.187 52.037 -0.502 0.000 0.894 171 A CB -0.476 18.196 19.000 -0.547 0.000 1.165 171 A HN 0.432 nan 8.150 nan 0.000 0.525 172 N N 2.226 120.563 118.700 -0.605 0.000 2.457 172 N HA 0.579 5.325 4.740 0.010 0.000 0.250 172 N C -0.959 174.252 175.510 -0.498 0.000 0.982 172 N CA 0.000 52.767 53.050 -0.471 0.000 0.941 172 N CB 0.531 38.888 38.487 -0.218 0.000 1.120 172 N HN 0.487 nan 8.380 nan 0.000 0.505 173 F N 0.303 120.220 119.950 -0.055 0.000 2.411 173 F HA 0.712 5.245 4.527 0.010 0.000 0.324 173 F C 0.916 176.692 175.800 -0.039 0.000 1.086 173 F CA -1.397 56.573 58.000 -0.050 0.000 1.028 173 F CB 0.820 39.787 39.000 -0.055 0.000 1.284 173 F HN 0.272 nan 8.300 nan 0.000 0.501 174 A N 1.850 124.782 122.820 0.186 0.000 2.258 174 A HA 0.670 4.996 4.320 0.010 0.000 0.316 174 A C -1.479 176.157 177.584 0.086 0.000 1.279 174 A CA -0.442 51.656 52.037 0.102 0.000 0.876 174 A CB 0.562 19.594 19.000 0.052 0.000 1.170 174 A HN 0.628 nan 8.150 nan 0.000 0.520 175 L N 2.407 123.663 121.223 0.055 0.000 2.401 175 L HA 0.448 4.794 4.340 0.010 0.000 0.263 175 L C -0.111 176.756 176.870 -0.005 0.000 1.004 175 L CA 0.225 55.065 54.840 0.000 0.000 0.881 175 L CB -0.201 41.831 42.059 -0.045 0.000 1.219 175 L HN 0.923 nan 8.230 nan 0.000 0.441 176 E N 2.752 122.948 120.200 -0.007 0.000 2.266 176 E HA -0.248 4.108 4.350 0.010 0.000 0.209 176 E C -0.261 176.339 176.600 -0.001 0.000 1.286 176 E CA 0.717 57.113 56.400 -0.007 0.000 0.677 176 E CB -1.138 28.554 29.700 -0.014 0.000 1.173 176 E HN 0.889 nan 8.360 nan 0.000 0.384 177 D N -0.624 119.777 120.400 0.002 0.000 2.882 177 D HA -0.230 4.416 4.640 0.010 0.000 0.229 177 D C -0.161 176.141 176.300 0.004 0.000 1.167 177 D CA 1.726 55.728 54.000 0.002 0.000 0.759 177 D CB -0.222 40.577 40.800 -0.001 0.000 1.088 177 D HN 0.390 nan 8.370 nan 0.000 0.425 178 R N -0.198 120.308 120.500 0.009 0.000 2.508 178 R HA 0.335 4.681 4.340 0.010 0.000 0.283 178 R C -1.196 175.119 176.300 0.025 0.000 1.120 178 R CA -1.001 55.106 56.100 0.012 0.000 0.958 178 R CB 1.034 31.339 30.300 0.008 0.000 1.215 178 R HN 0.073 nan 8.270 nan 0.000 0.427 179 L N 0.976 122.214 121.223 0.025 0.000 2.397 179 L HA 0.501 4.847 4.340 0.010 0.000 0.271 179 L C -0.405 176.498 176.870 0.054 0.000 1.148 179 L CA 0.346 55.212 54.840 0.043 0.000 0.825 179 L CB 0.727 42.798 42.059 0.019 0.000 1.117 179 L HN 0.597 nan 8.230 nan 0.000 0.456 180 E N 1.534 121.801 120.200 0.111 0.000 2.299 180 E HA 0.652 5.008 4.350 0.010 0.000 0.260 180 E C -1.146 175.528 176.600 0.123 0.000 0.944 180 E CA -0.982 55.495 56.400 0.127 0.000 0.815 180 E CB 1.907 31.704 29.700 0.160 0.000 1.252 180 E HN 0.705 nan 8.360 nan 0.000 0.418 181 S N 0.898 116.648 115.700 0.083 0.000 2.672 181 S HA 0.286 4.762 4.470 0.010 0.000 0.291 181 S C -1.372 173.252 174.600 0.040 0.000 1.145 181 S CA -0.745 57.455 58.200 0.000 0.000 1.013 181 S CB 0.665 63.849 63.200 -0.028 0.000 1.017 181 S HN 0.396 nan 8.310 nan 0.000 0.487 182 K N 5.424 125.838 120.400 0.025 0.000 2.270 182 K HA 0.603 4.929 4.320 0.010 0.000 0.255 182 K C -1.388 175.197 176.600 -0.026 0.000 0.936 182 K CA -0.681 55.641 56.287 0.058 0.000 0.809 182 K CB 1.017 33.646 32.500 0.215 0.000 1.131 182 K HN 0.641 nan 8.250 nan 0.000 0.427 183 L N 1.952 123.191 121.223 0.026 0.000 2.322 183 L HA 0.350 4.696 4.340 0.010 0.000 0.269 183 L C -0.660 176.295 176.870 0.142 0.000 1.012 183 L CA -0.925 53.930 54.840 0.025 0.000 0.815 183 L CB 1.855 43.943 42.059 0.047 0.000 1.295 183 L HN 0.685 nan 8.230 nan 0.000 0.438 184 D N 0.876 121.323 120.400 0.078 0.000 2.453 184 D HA 0.231 4.877 4.640 0.010 0.000 0.238 184 D C -1.285 175.082 176.300 0.110 0.000 1.088 184 D CA -0.225 53.944 54.000 0.282 0.000 0.854 184 D CB 0.519 41.448 40.800 0.215 0.000 1.076 184 D HN 0.102 nan 8.370 nan 0.000 0.533 185 Y N 2.064 122.504 120.300 0.233 0.000 2.350 185 Y HA 0.283 4.839 4.550 0.010 0.000 0.340 185 Y C 0.722 176.818 175.900 0.327 0.000 1.006 185 Y CA -0.241 57.982 58.100 0.205 0.000 1.166 185 Y CB 1.132 39.745 38.460 0.255 0.000 1.168 185 Y HN 0.157 nan 8.280 nan 0.000 0.502 186 Q N 3.612 123.631 119.800 0.365 0.000 2.325 186 Q HA 0.369 4.715 4.340 0.010 0.000 0.262 186 Q C -1.415 174.792 176.000 0.346 0.000 0.968 186 Q CA -1.058 54.900 55.803 0.257 0.000 0.877 186 Q CB 2.014 30.836 28.738 0.139 0.000 1.253 186 Q HN 0.451 nan 8.270 nan 0.000 0.448 187 L N 4.022 125.285 121.223 0.066 0.000 2.295 187 L HA 0.348 4.694 4.340 0.010 0.000 0.281 187 L C -0.865 175.882 176.870 -0.206 0.000 1.018 187 L CA -0.113 54.670 54.840 -0.094 0.000 0.841 187 L CB 0.804 42.631 42.059 -0.387 0.000 1.218 187 L HN 0.455 nan 8.230 nan 0.000 0.424 188 R N 6.515 126.952 120.500 -0.104 0.000 2.229 188 R HA 0.618 4.964 4.340 0.010 0.000 0.328 188 R C -0.800 175.441 176.300 -0.099 0.000 1.009 188 R CA -0.432 55.602 56.100 -0.110 0.000 0.864 188 R CB 1.091 31.365 30.300 -0.043 0.000 1.085 188 R HN 0.758 nan 8.270 nan 0.000 0.453 189 I N -1.083 119.421 120.570 -0.111 0.000 2.686 189 I HA 0.464 4.640 4.170 0.010 0.000 0.295 189 I C -0.086 176.145 176.117 0.191 0.000 1.114 189 I CA -0.940 60.362 61.300 0.004 0.000 1.038 189 I CB 2.345 40.267 38.000 -0.130 0.000 1.238 189 I HN 0.380 nan 8.210 nan 0.000 0.420 190 S N 4.166 120.021 115.700 0.259 0.000 2.549 190 S HA 0.622 5.098 4.470 0.010 0.000 0.297 190 S C -0.273 174.467 174.600 0.233 0.000 1.115 190 S CA -0.798 57.545 58.200 0.239 0.000 1.059 190 S CB 1.840 65.111 63.200 0.119 0.000 1.046 190 S HN 0.890 nan 8.310 nan 0.000 0.506 191 R N 1.455 121.873 120.500 -0.136 0.000 2.582 191 R HA 0.220 4.566 4.340 0.010 0.000 0.271 191 R C -0.156 175.899 176.300 -0.408 0.000 1.078 191 R CA -0.082 55.540 56.100 -0.795 0.000 1.127 191 R CB 0.312 29.936 30.300 -1.125 0.000 1.038 191 R HN 0.803 nan 8.270 nan 0.000 0.500 192 Q N 3.872 123.363 119.800 -0.515 0.000 3.027 192 Q HA 0.065 4.411 4.340 0.010 0.000 0.260 192 Q C -1.046 174.654 176.000 -0.501 0.000 1.379 192 Q CA -0.381 55.188 55.803 -0.391 0.000 1.038 192 Q CB -0.078 28.491 28.738 -0.282 0.000 1.578 192 Q HN 0.490 nan 8.270 nan 0.000 0.571 193 Y N -0.875 119.118 120.300 -0.512 0.000 2.702 193 Y HA 0.134 4.690 4.550 0.010 0.000 0.336 193 Y C 0.349 176.184 175.900 -0.108 0.000 1.235 193 Y CA -0.194 57.526 58.100 -0.633 0.000 1.492 193 Y CB 0.257 38.360 38.460 -0.594 0.000 1.308 193 Y HN 0.471 nan 8.280 nan 0.000 0.589 194 F N 0.204 119.974 119.950 -0.301 0.000 1.805 194 F HA -0.186 4.347 4.527 0.010 0.000 0.248 194 F C 1.690 177.508 175.800 0.030 0.000 1.278 194 F CA 0.997 58.895 58.000 -0.169 0.000 1.204 194 F CB -1.101 37.708 39.000 -0.319 0.000 2.108 194 F HN 0.417 nan 8.300 nan 0.000 0.102 195 S N 0.896 116.668 115.700 0.119 0.000 2.520 195 S HA -0.161 4.315 4.470 0.010 0.000 0.249 195 S C 1.318 175.999 174.600 0.135 0.000 0.983 195 S CA 1.497 59.737 58.200 0.067 0.000 0.958 195 S CB -0.942 62.410 63.200 0.252 0.000 0.750 195 S HN 0.556 nan 8.310 nan 0.000 0.527 196 Y N 0.780 120.995 120.300 -0.141 0.000 2.544 196 Y HA 0.373 4.929 4.550 0.010 0.000 0.286 196 Y C 1.733 177.574 175.900 -0.098 0.000 1.141 196 Y CA -1.005 57.031 58.100 -0.107 0.000 1.299 196 Y CB -0.536 37.827 38.460 -0.160 0.000 1.030 196 Y HN 0.325 nan 8.280 nan 0.000 0.543 197 I N -0.013 120.545 120.570 -0.020 0.000 2.499 197 I HA -0.041 4.135 4.170 0.010 0.000 0.243 197 I C -0.668 175.363 176.117 -0.145 0.000 1.085 197 I CA 0.215 61.471 61.300 -0.074 0.000 1.422 197 I CB -1.061 36.883 38.000 -0.093 0.000 1.165 197 I HN -0.086 nan 8.210 nan 0.000 0.440 198 P HA -0.035 nan 4.420 nan 0.000 0.230 198 P C 0.670 177.929 177.300 -0.068 0.000 1.158 198 P CA 1.310 64.327 63.100 -0.138 0.000 0.769 198 P CB 0.002 31.602 31.700 -0.167 0.000 0.807 199 N N -2.023 116.641 118.700 -0.061 0.000 2.273 199 N HA 0.142 4.888 4.740 0.010 0.000 0.192 199 N C 0.895 176.450 175.510 0.075 0.000 1.132 199 N CA 0.360 53.413 53.050 0.005 0.000 0.887 199 N CB 0.826 39.298 38.487 -0.025 0.000 1.048 199 N HN 0.088 nan 8.380 nan 0.000 0.490 200 I N 0.377 120.949 120.570 0.003 0.000 3.620 200 I HA 0.088 4.264 4.170 0.010 0.000 0.255 200 I C 1.902 177.931 176.117 -0.146 0.000 1.124 200 I CA 0.066 61.378 61.300 0.020 0.000 1.526 200 I CB -0.648 37.354 38.000 0.003 0.000 1.681 200 I HN -0.203 nan 8.210 nan 0.000 0.420 201 I N 1.828 122.343 120.570 -0.092 0.000 2.099 201 I HA -0.255 3.921 4.170 0.010 0.000 0.239 201 I C 2.772 178.711 176.117 -0.296 0.000 1.066 201 I CA 1.663 62.891 61.300 -0.120 0.000 1.324 201 I CB -1.163 36.846 38.000 0.014 0.000 1.037 201 I HN 0.178 nan 8.210 nan 0.000 0.401 202 L N 0.526 121.548 121.223 -0.335 0.000 1.955 202 L HA -0.187 4.158 4.340 0.010 0.000 0.213 202 L C 0.172 176.534 176.870 -0.847 0.000 1.072 202 L CA 2.328 56.783 54.840 -0.643 0.000 0.755 202 L CB -2.412 39.316 42.059 -0.551 0.000 0.888 202 L HN 0.145 nan 8.230 nan 0.000 0.432 203 P HA -0.236 nan 4.420 nan 0.000 0.216 203 P C 1.955 178.850 177.300 -0.675 0.000 1.154 203 P CA 1.708 64.567 63.100 -0.403 0.000 0.865 203 P CB -0.067 31.513 31.700 -0.200 0.000 0.789 204 M N -1.653 117.435 119.600 -0.854 0.000 2.080 204 M HA -0.184 4.302 4.480 0.010 0.000 0.260 204 M C 2.070 178.036 176.300 -0.556 0.000 1.068 204 M CA 1.912 56.748 55.300 -0.773 0.000 1.109 204 M CB -0.779 31.501 32.600 -0.533 0.000 1.342 204 M HN -0.063 nan 8.290 nan 0.000 0.405 205 L N -0.938 119.918 121.223 -0.612 0.000 1.976 205 L HA -0.242 4.104 4.340 0.010 0.000 0.209 205 L C 2.276 178.523 176.870 -1.038 0.000 1.071 205 L CA 1.626 55.949 54.840 -0.862 0.000 0.746 205 L CB -0.816 40.807 42.059 -0.726 0.000 0.890 205 L HN 0.268 nan 8.230 nan 0.000 0.432 206 F N 0.574 120.152 119.950 -0.621 0.000 2.063 206 F HA -0.396 4.137 4.527 0.010 0.000 0.297 206 F C 2.563 178.146 175.800 -0.363 0.000 1.099 206 F CA 1.679 59.462 58.000 -0.362 0.000 1.220 206 F CB -0.592 38.300 39.000 -0.180 0.000 0.972 206 F HN 0.186 nan 8.300 nan 0.000 0.487 207 I N -0.872 119.606 120.570 -0.153 0.000 2.361 207 I HA -0.229 3.947 4.170 0.010 0.000 0.251 207 I C 2.245 178.198 176.117 -0.273 0.000 1.133 207 I CA 1.325 62.541 61.300 -0.140 0.000 1.413 207 I CB -0.579 37.377 38.000 -0.072 0.000 1.073 207 I HN 0.181 nan 8.210 nan 0.000 0.424 208 L N 0.526 121.428 121.223 -0.535 0.000 2.093 208 L HA -0.079 4.267 4.340 0.010 0.000 0.208 208 L C 2.132 178.352 176.870 -1.083 0.000 1.085 208 L CA 1.817 56.118 54.840 -0.897 0.000 0.755 208 L CB -0.627 40.764 42.059 -1.112 0.000 0.904 208 L HN 0.121 nan 8.230 nan 0.000 0.435 209 F N 0.089 119.645 119.950 -0.657 0.000 2.074 209 F HA -0.082 4.450 4.527 0.009 0.000 0.293 209 F C 2.427 178.058 175.800 -0.282 0.000 1.116 209 F CA 1.092 58.825 58.000 -0.445 0.000 1.212 209 F CB -1.264 37.703 39.000 -0.055 0.000 0.998 209 F HN -0.018 nan 8.300 nan 0.000 0.471 210 I N 0.012 120.573 120.570 -0.015 0.000 2.185 210 I HA -0.416 3.760 4.170 0.010 0.000 0.246 210 I C 2.720 178.772 176.117 -0.109 0.000 1.088 210 I CA 1.746 63.018 61.300 -0.046 0.000 1.347 210 I CB -0.906 37.065 38.000 -0.048 0.000 1.041 210 I HN 0.249 nan 8.210 nan 0.000 0.415 211 S N 1.956 117.497 115.700 -0.264 0.000 2.378 211 S HA -0.238 4.237 4.470 0.010 0.000 0.229 211 S C 1.391 175.860 174.600 -0.218 0.000 1.052 211 S CA 2.188 60.196 58.200 -0.319 0.000 1.084 211 S CB -0.592 62.163 63.200 -0.743 0.000 0.950 211 S HN 0.650 nan 8.310 nan 0.000 0.440 212 W N 0.930 122.053 121.300 -0.295 0.000 3.151 212 W HA 0.594 5.258 4.660 0.008 0.000 0.424 212 W C 1.367 177.694 176.519 -0.320 0.000 1.012 212 W CA -0.510 56.476 57.345 -0.598 0.000 2.018 212 W CB -1.658 27.418 29.460 -0.640 0.000 1.087 212 W HN 0.089 nan 8.180 nan 0.000 0.740 213 T N 1.095 115.744 114.554 0.158 0.000 3.051 213 T HA 0.045 4.401 4.350 0.010 0.000 0.269 213 T C 1.757 176.609 174.700 0.253 0.000 1.127 213 T CA 1.636 63.838 62.100 0.171 0.000 1.107 213 T CB -0.114 68.776 68.868 0.037 0.000 0.898 213 T HN 0.302 nan 8.240 nan 0.000 0.517 214 A N -0.552 122.318 122.820 0.084 0.000 2.276 214 A HA 0.347 4.673 4.320 0.010 0.000 0.212 214 A C 1.380 179.118 177.584 0.257 0.000 1.230 214 A CA -0.056 52.052 52.037 0.118 0.000 0.844 214 A CB -0.804 18.220 19.000 0.039 0.000 0.860 214 A HN 0.676 nan 8.150 nan 0.000 0.486 215 F N -2.250 117.851 119.950 0.252 0.000 2.754 215 F HA 0.025 4.556 4.527 0.007 0.000 0.297 215 F C 1.218 176.873 175.800 -0.242 0.000 1.122 215 F CA -0.327 57.609 58.000 -0.106 0.000 1.400 215 F CB 0.255 39.014 39.000 -0.402 0.000 1.117 215 F HN 0.485 nan 8.300 nan 0.000 0.587 216 W N 0.696 122.087 121.300 0.151 0.000 3.015 216 W HA 0.298 4.962 4.660 0.006 0.000 0.429 216 W C 0.398 176.954 176.519 0.062 0.000 0.976 216 W CA -0.023 57.369 57.345 0.079 0.000 2.086 216 W CB 0.324 29.816 29.460 0.053 0.000 1.125 216 W HN -0.226 nan 8.180 nan 0.000 0.721 217 S N -0.590 115.254 115.700 0.240 0.000 2.599 217 S HA 0.551 5.027 4.470 0.010 0.000 0.287 217 S C 0.586 175.265 174.600 0.131 0.000 1.105 217 S CA -0.174 58.127 58.200 0.168 0.000 0.899 217 S CB 1.985 65.277 63.200 0.154 0.000 1.100 217 S HN -0.040 nan 8.310 nan 0.000 0.482 218 T N 0.946 115.570 114.554 0.116 0.000 2.954 218 T HA 0.163 4.519 4.350 0.010 0.000 0.252 218 T C 0.450 175.243 174.700 0.154 0.000 0.983 218 T CA 0.243 62.412 62.100 0.115 0.000 0.941 218 T CB -0.074 68.842 68.868 0.079 0.000 1.141 218 T HN 0.760 nan 8.240 nan 0.000 0.500 219 S N 2.352 118.134 115.700 0.136 0.000 2.466 219 S HA 0.145 4.621 4.470 0.010 0.000 0.286 219 S C 0.781 175.489 174.600 0.179 0.000 1.221 219 S CA -0.648 57.641 58.200 0.148 0.000 1.091 219 S CB 0.144 63.402 63.200 0.097 0.000 0.956 219 S HN 0.305 nan 8.310 nan 0.000 0.501 220 Y N 3.013 123.360 120.300 0.078 0.000 2.181 220 Y HA -0.137 4.415 4.550 0.005 0.000 0.288 220 Y C 2.374 178.264 175.900 -0.017 0.000 1.146 220 Y CA 2.163 60.256 58.100 -0.012 0.000 1.164 220 Y CB -0.303 38.029 38.460 -0.215 0.000 0.982 220 Y HN 0.767 nan 8.280 nan 0.000 0.515 221 E N 0.475 120.705 120.200 0.050 0.000 2.070 221 E HA -0.211 4.145 4.350 0.010 0.000 0.197 221 E C 1.999 178.562 176.600 -0.062 0.000 1.004 221 E CA 1.539 57.922 56.400 -0.028 0.000 0.805 221 E CB -0.520 29.202 29.700 0.036 0.000 0.744 221 E HN 0.482 nan 8.360 nan 0.000 0.451 222 A N -0.033 122.779 122.820 -0.013 0.000 2.275 222 A HA 0.061 4.387 4.320 0.010 0.000 0.212 222 A C 1.527 179.100 177.584 -0.019 0.000 1.201 222 A CA 0.258 52.289 52.037 -0.009 0.000 0.843 222 A CB -0.082 18.930 19.000 0.021 0.000 0.873 222 A HN 0.103 nan 8.150 nan 0.000 0.492 223 N N -0.449 118.222 118.700 -0.048 0.000 2.432 223 N HA -0.037 4.709 4.740 0.010 0.000 0.174 223 N C 1.814 177.251 175.510 -0.122 0.000 1.037 223 N CA 1.495 54.519 53.050 -0.045 0.000 0.892 223 N CB 0.112 38.611 38.487 0.020 0.000 1.049 223 N HN 0.399 nan 8.380 nan 0.000 0.442 224 V N -1.866 117.893 119.914 -0.260 0.000 2.407 224 V HA -0.014 4.112 4.120 0.010 0.000 0.245 224 V C 1.791 177.813 176.094 -0.120 0.000 1.041 224 V CA 1.563 63.718 62.300 -0.242 0.000 1.040 224 V CB -1.308 30.273 31.823 -0.403 0.000 0.671 224 V HN 0.036 nan 8.190 nan 0.000 0.455 225 T N 0.977 115.469 114.554 -0.103 0.000 2.969 225 T HA -0.025 4.331 4.350 0.010 0.000 0.271 225 T C 1.601 176.282 174.700 -0.030 0.000 1.127 225 T CA 1.749 63.818 62.100 -0.052 0.000 1.102 225 T CB -0.232 68.613 68.868 -0.038 0.000 0.855 225 T HN 0.331 nan 8.240 nan 0.000 0.536 226 L N 0.117 121.319 121.223 -0.034 0.000 2.379 226 L HA 0.151 4.497 4.340 0.010 0.000 0.190 226 L C 2.423 179.290 176.870 -0.004 0.000 1.111 226 L CA 0.938 55.769 54.840 -0.016 0.000 0.820 226 L CB -0.665 41.387 42.059 -0.012 0.000 1.046 226 L HN 0.092 nan 8.230 nan 0.000 0.485 227 V N -0.516 119.395 119.914 -0.006 0.000 2.515 227 V HA -0.180 3.946 4.120 0.010 0.000 0.250 227 V C 2.532 178.688 176.094 0.104 0.000 1.058 227 V CA 1.051 63.369 62.300 0.030 0.000 1.064 227 V CB -0.335 31.509 31.823 0.035 0.000 0.675 227 V HN 0.197 nan 8.190 nan 0.000 0.461 228 V N -0.411 119.534 119.914 0.051 0.000 2.407 228 V HA -0.173 3.953 4.120 0.010 0.000 0.245 228 V C 2.611 178.734 176.094 0.048 0.000 1.041 228 V CA 2.063 64.397 62.300 0.056 0.000 1.040 228 V CB -0.293 31.538 31.823 0.014 0.000 0.671 228 V HN 0.531 nan 8.190 nan 0.000 0.455 229 S N 0.511 116.229 115.700 0.029 0.000 2.374 229 S HA -0.250 4.226 4.470 0.010 0.000 0.227 229 S C 2.187 176.813 174.600 0.043 0.000 1.037 229 S CA 2.242 60.458 58.200 0.025 0.000 1.024 229 S CB -0.468 62.739 63.200 0.013 0.000 0.861 229 S HN 0.886 nan 8.310 nan 0.000 0.456 230 T N 0.745 115.346 114.554 0.079 0.000 2.821 230 T HA -0.009 4.347 4.350 0.010 0.000 0.267 230 T C 1.753 176.506 174.700 0.088 0.000 1.046 230 T CA 1.069 63.244 62.100 0.124 0.000 1.139 230 T CB -0.554 68.408 68.868 0.157 0.000 0.871 230 T HN 0.236 nan 8.240 nan 0.000 0.454 231 L N 0.820 122.071 121.223 0.047 0.000 2.079 231 L HA 0.121 4.467 4.340 0.010 0.000 0.210 231 L C 2.294 179.041 176.870 -0.206 0.000 1.081 231 L CA 1.270 55.880 54.840 -0.383 0.000 0.752 231 L CB -0.758 41.220 42.059 -0.135 0.000 0.896 231 L HN 0.314 nan 8.230 nan 0.000 0.433 232 I N -0.404 120.132 120.570 -0.056 0.000 2.099 232 I HA -0.353 3.823 4.170 0.010 0.000 0.239 232 I C 2.558 178.670 176.117 -0.009 0.000 1.066 232 I CA 1.471 62.759 61.300 -0.019 0.000 1.324 232 I CB -0.533 37.467 38.000 0.001 0.000 1.037 232 I HN 0.383 nan 8.210 nan 0.000 0.401 233 A N -0.476 122.357 122.820 0.022 0.000 2.032 233 A HA -0.339 3.987 4.320 0.010 0.000 0.221 233 A C 2.068 179.761 177.584 0.180 0.000 1.165 233 A CA 2.260 54.355 52.037 0.098 0.000 0.645 233 A CB -1.065 18.017 19.000 0.137 0.000 0.807 233 A HN 0.612 nan 8.150 nan 0.000 0.453 234 H N -0.242 118.770 119.070 -0.097 0.000 2.389 234 H HA 0.030 4.592 4.556 0.010 0.000 0.299 234 H C 1.702 176.950 175.328 -0.134 0.000 1.081 234 H CA 1.794 57.720 56.048 -0.204 0.000 1.345 234 H CB -0.203 29.172 29.762 -0.645 0.000 1.393 234 H HN 0.461 nan 8.280 nan 0.000 0.520 235 I N 0.151 120.667 120.570 -0.091 0.000 2.226 235 I HA -0.260 3.916 4.170 0.010 0.000 0.245 235 I C 2.654 178.732 176.117 -0.066 0.000 1.100 235 I CA 1.030 62.315 61.300 -0.025 0.000 1.374 235 I CB -0.516 37.512 38.000 0.046 0.000 1.057 235 I HN 0.384 nan 8.210 nan 0.000 0.413 236 A N 0.464 123.240 122.820 -0.074 0.000 2.024 236 A HA -0.189 4.136 4.320 0.010 0.000 0.220 236 A C 1.997 179.381 177.584 -0.334 0.000 1.164 236 A CA 1.702 53.628 52.037 -0.185 0.000 0.643 236 A CB -0.734 18.145 19.000 -0.202 0.000 0.806 236 A HN 0.386 nan 8.150 nan 0.000 0.451 237 F N -1.032 118.792 119.950 -0.211 0.000 2.317 237 F HA 0.070 4.602 4.527 0.009 0.000 0.290 237 F C 2.081 177.732 175.800 -0.248 0.000 1.075 237 F CA 0.884 58.743 58.000 -0.235 0.000 1.380 237 F CB -0.584 38.251 39.000 -0.275 0.000 1.093 237 F HN 0.286 nan 8.300 nan 0.000 0.524 238 N N 1.113 119.718 118.700 -0.159 0.000 2.061 238 N HA -0.225 4.521 4.740 0.010 0.000 0.193 238 N C 1.769 177.252 175.510 -0.046 0.000 1.030 238 N CA 1.757 54.752 53.050 -0.092 0.000 0.856 238 N CB -0.319 38.179 38.487 0.018 0.000 1.023 238 N HN 0.253 nan 8.380 nan 0.000 0.424 239 I N -0.404 120.128 120.570 -0.063 0.000 2.439 239 I HA -0.166 4.009 4.170 0.010 0.000 0.251 239 I C 1.958 178.013 176.117 -0.103 0.000 1.139 239 I CA 0.368 61.625 61.300 -0.072 0.000 1.438 239 I CB -0.069 37.889 38.000 -0.069 0.000 1.085 239 I HN 0.290 nan 8.210 nan 0.000 0.427 240 L N -0.032 121.107 121.223 -0.140 0.000 2.093 240 L HA -0.139 4.207 4.340 0.010 0.000 0.208 240 L C 2.220 179.018 176.870 -0.120 0.000 1.085 240 L CA 1.693 56.438 54.840 -0.158 0.000 0.755 240 L CB -0.206 41.708 42.059 -0.242 0.000 0.904 240 L HN -0.056 nan 8.230 nan 0.000 0.435 241 V N -0.593 119.267 119.914 -0.090 0.000 2.446 241 V HA -0.182 3.944 4.120 0.010 0.000 0.244 241 V C 2.455 178.474 176.094 -0.126 0.000 1.039 241 V CA 1.599 63.853 62.300 -0.077 0.000 1.045 241 V CB -0.286 31.530 31.823 -0.012 0.000 0.681 241 V HN 0.553 nan 8.190 nan 0.000 0.459 242 E N -0.439 119.697 120.200 -0.107 0.000 2.265 242 E HA -0.217 4.139 4.350 0.010 0.000 0.196 242 E C 2.157 178.670 176.600 -0.145 0.000 0.996 242 E CA 1.547 57.872 56.400 -0.125 0.000 0.832 242 E CB 0.030 29.683 29.700 -0.079 0.000 0.756 242 E HN 0.531 nan 8.360 nan 0.000 0.491 243 T N 0.488 114.967 114.554 -0.125 0.000 2.851 243 T HA -0.012 4.344 4.350 0.010 0.000 0.262 243 T C 1.105 175.732 174.700 -0.122 0.000 1.043 243 T CA 0.632 62.665 62.100 -0.112 0.000 1.140 243 T CB -0.035 68.776 68.868 -0.094 0.000 0.872 243 T HN 0.130 nan 8.240 nan 0.000 0.446 244 N N 1.708 120.329 118.700 -0.130 0.000 2.597 244 N HA 0.228 4.974 4.740 0.010 0.000 0.269 244 N C -1.204 174.179 175.510 -0.213 0.000 1.204 244 N CA 0.099 53.081 53.050 -0.113 0.000 0.947 244 N CB 0.336 38.793 38.487 -0.051 0.000 1.258 244 N HN 0.177 nan 8.380 nan 0.000 0.508 245 L N 1.048 122.092 121.223 -0.299 0.000 2.705 245 L HA 0.353 4.698 4.340 0.010 0.000 0.260 245 L C -2.394 174.218 176.870 -0.431 0.000 0.921 245 L CA -1.493 53.029 54.840 -0.530 0.000 0.948 245 L CB 2.332 43.997 42.059 -0.657 0.000 1.427 245 L HN -0.017 nan 8.230 nan 0.000 0.432 246 P HA 0.218 nan 4.420 nan 0.000 0.275 246 P C -0.934 176.215 177.300 -0.252 0.000 1.266 246 P CA -0.525 62.412 63.100 -0.270 0.000 0.793 246 P CB 0.628 32.227 31.700 -0.169 0.000 1.074 247 K N 1.106 121.414 120.400 -0.152 0.000 2.155 247 K HA 0.139 4.465 4.320 0.010 0.000 0.240 247 K C 0.351 176.863 176.600 -0.147 0.000 1.193 247 K CA 0.111 56.312 56.287 -0.143 0.000 1.104 247 K CB -1.263 31.182 32.500 -0.091 0.000 1.558 247 K HN 0.522 nan 8.250 nan 0.000 0.313 248 T N -0.372 114.024 114.554 -0.263 0.000 2.934 248 T HA 0.089 4.445 4.350 0.010 0.000 0.306 248 T C -1.035 173.480 174.700 -0.309 0.000 1.042 248 T CA -0.936 60.901 62.100 -0.439 0.000 1.145 248 T CB 0.717 68.945 68.868 -1.068 0.000 0.982 248 T HN 0.245 nan 8.240 nan 0.000 0.544 249 P HA 0.137 nan 4.420 nan 0.000 0.249 249 P C -0.232 177.115 177.300 0.078 0.000 1.229 249 P CA 0.132 63.241 63.100 0.015 0.000 0.788 249 P CB -0.190 31.580 31.700 0.117 0.000 1.072 250 Y N -1.825 118.497 120.300 0.035 0.000 2.772 250 Y HA 0.789 5.345 4.550 0.010 0.000 0.324 250 Y C -0.045 175.886 175.900 0.052 0.000 1.169 250 Y CA -2.305 55.819 58.100 0.039 0.000 1.198 250 Y CB 0.068 38.548 38.460 0.035 0.000 1.402 250 Y HN -0.344 nan 8.280 nan 0.000 0.577 251 M N 2.086 121.838 119.600 0.253 0.000 2.205 251 M HA 0.437 4.923 4.480 0.010 0.000 0.344 251 M C -0.903 175.584 176.300 0.311 0.000 1.085 251 M CA -0.365 55.050 55.300 0.191 0.000 1.001 251 M CB 1.347 34.087 32.600 0.233 0.000 1.626 251 M HN 0.832 nan 8.290 nan 0.000 0.442 252 T N 2.989 117.689 114.554 0.244 0.000 2.860 252 T HA 0.103 4.459 4.350 0.010 0.000 0.299 252 T C 0.575 175.678 174.700 0.672 0.000 1.045 252 T CA -0.289 62.039 62.100 0.381 0.000 1.071 252 T CB 0.395 69.412 68.868 0.249 0.000 0.985 252 T HN 0.694 nan 8.240 nan 0.000 0.537 253 Y N 1.971 122.694 120.300 0.706 0.000 2.133 253 Y HA -0.111 4.445 4.550 0.010 0.000 0.287 253 Y C 2.650 178.856 175.900 0.509 0.000 1.134 253 Y CA 2.122 60.766 58.100 0.905 0.000 1.133 253 Y CB -1.123 37.902 38.460 0.942 0.000 0.987 253 Y HN 0.759 nan 8.280 nan 0.000 0.502 254 T N -1.488 113.323 114.554 0.429 0.000 3.007 254 T HA -0.020 4.336 4.350 0.010 0.000 0.270 254 T C 2.013 176.812 174.700 0.165 0.000 1.107 254 T CA 0.936 63.173 62.100 0.228 0.000 1.118 254 T CB -0.820 68.298 68.868 0.418 0.000 0.889 254 T HN 0.487 nan 8.240 nan 0.000 0.506 255 G N 0.829 109.753 108.800 0.208 0.000 2.494 255 G HA2 0.265 4.231 3.960 0.010 0.000 0.216 255 G HA3 0.265 4.231 3.960 0.010 0.000 0.216 255 G C 1.652 176.665 174.900 0.189 0.000 1.140 255 G CA 0.487 45.688 45.100 0.168 0.000 0.801 255 G HN 0.594 nan 8.290 nan 0.000 0.536 256 A N 1.820 124.735 122.820 0.157 0.000 1.828 256 A HA 0.007 4.333 4.320 0.010 0.000 0.215 256 A C 2.408 180.046 177.584 0.091 0.000 1.203 256 A CA 1.587 53.680 52.037 0.094 0.000 0.614 256 A CB -0.694 18.262 19.000 -0.073 0.000 0.844 256 A HN 0.691 nan 8.150 nan 0.000 0.445 257 I N -1.885 118.626 120.570 -0.098 0.000 2.264 257 I HA -0.196 3.980 4.170 0.010 0.000 0.248 257 I C 2.216 178.379 176.117 0.076 0.000 1.111 257 I CA 2.028 63.271 61.300 -0.095 0.000 1.382 257 I CB -0.256 37.591 38.000 -0.255 0.000 1.060 257 I HN 0.339 nan 8.210 nan 0.000 0.418 258 I N -0.067 120.583 120.570 0.132 0.000 2.567 258 I HA -0.255 3.921 4.170 0.010 0.000 0.257 258 I C 2.133 178.504 176.117 0.423 0.000 1.184 258 I CA 1.379 62.813 61.300 0.223 0.000 1.451 258 I CB -0.025 38.066 38.000 0.152 0.000 1.089 258 I HN 0.430 nan 8.210 nan 0.000 0.441 259 F N -0.121 119.983 119.950 0.256 0.000 2.383 259 F HA -0.012 4.522 4.527 0.011 0.000 0.287 259 F C 2.207 178.175 175.800 0.280 0.000 1.069 259 F CA 0.633 58.843 58.000 0.350 0.000 1.402 259 F CB -0.118 38.997 39.000 0.192 0.000 1.116 259 F HN -0.125 nan 8.300 nan 0.000 0.549 260 M N 0.483 120.282 119.600 0.331 0.000 2.144 260 M HA -0.222 4.264 4.480 0.010 0.000 0.260 260 M C 1.909 178.297 176.300 0.147 0.000 1.067 260 M CA 1.679 57.104 55.300 0.208 0.000 1.095 260 M CB -0.427 32.235 32.600 0.103 0.000 1.365 260 M HN 0.215 nan 8.290 nan 0.000 0.406 261 I N -0.225 120.396 120.570 0.085 0.000 2.208 261 I HA -0.307 3.869 4.170 0.010 0.000 0.245 261 I C 2.143 178.246 176.117 -0.022 0.000 1.097 261 I CA 1.574 62.863 61.300 -0.018 0.000 1.363 261 I CB -1.696 36.188 38.000 -0.193 0.000 1.051 261 I HN 0.294 nan 8.210 nan 0.000 0.413 262 Y N 0.440 120.658 120.300 -0.138 0.000 2.241 262 Y HA -0.248 4.308 4.550 0.010 0.000 0.286 262 Y C 2.357 178.241 175.900 -0.027 0.000 1.166 262 Y CA 1.077 59.067 58.100 -0.183 0.000 1.203 262 Y CB -0.318 37.938 38.460 -0.339 0.000 0.977 262 Y HN 0.081 nan 8.280 nan 0.000 0.529 263 L N -1.918 119.393 121.223 0.147 0.000 2.044 263 L HA -0.166 4.180 4.340 0.010 0.000 0.205 263 L C 1.898 178.928 176.870 0.267 0.000 1.075 263 L CA 1.505 56.467 54.840 0.204 0.000 0.747 263 L CB -1.686 40.482 42.059 0.182 0.000 0.903 263 L HN 0.130 nan 8.230 nan 0.000 0.435 264 F N -1.825 118.158 119.950 0.054 0.000 2.664 264 F HA -0.181 4.351 4.527 0.010 0.000 0.297 264 F C 1.893 177.656 175.800 -0.062 0.000 1.164 264 F CA 0.677 58.645 58.000 -0.053 0.000 1.472 264 F CB -0.763 38.225 39.000 -0.020 0.000 1.108 264 F HN 0.098 nan 8.300 nan 0.000 0.596 265 Y N -3.387 116.993 120.300 0.133 0.000 2.507 265 Y HA 0.029 4.585 4.550 0.010 0.000 0.263 265 Y C 1.996 178.017 175.900 0.201 0.000 1.093 265 Y CA 0.056 58.216 58.100 0.100 0.000 1.285 265 Y CB -0.273 38.179 38.460 -0.014 0.000 1.115 265 Y HN 0.010 nan 8.280 nan 0.000 0.533 266 F N -0.025 120.046 119.950 0.201 0.000 2.179 266 F HA -0.078 4.457 4.527 0.012 0.000 0.292 266 F C 2.311 178.200 175.800 0.148 0.000 1.089 266 F CA 1.272 59.361 58.000 0.148 0.000 1.295 266 F CB -0.600 38.458 39.000 0.096 0.000 1.041 266 F HN -0.123 nan 8.300 nan 0.000 0.487 267 V N -0.874 119.128 119.914 0.147 0.000 2.667 267 V HA 0.012 4.138 4.120 0.010 0.000 0.252 267 V C 2.302 178.618 176.094 0.370 0.000 1.065 267 V CA 1.346 63.722 62.300 0.126 0.000 1.083 267 V CB -1.755 30.105 31.823 0.061 0.000 0.692 267 V HN 0.290 nan 8.190 nan 0.000 0.468 268 A N 0.489 123.582 122.820 0.455 0.000 1.858 268 A HA -0.100 4.226 4.320 0.010 0.000 0.216 268 A C 2.386 180.172 177.584 0.336 0.000 1.190 268 A CA 2.220 54.645 52.037 0.648 0.000 0.617 268 A CB -0.987 18.272 19.000 0.431 0.000 0.827 268 A HN 0.447 nan 8.150 nan 0.000 0.443 269 V N 0.220 120.241 119.914 0.179 0.000 2.759 269 V HA -0.170 3.956 4.120 0.010 0.000 0.256 269 V C 2.331 178.436 176.094 0.018 0.000 1.080 269 V CA 1.221 63.571 62.300 0.083 0.000 1.101 269 V CB -0.493 31.361 31.823 0.051 0.000 0.698 269 V HN 0.485 nan 8.190 nan 0.000 0.477 270 I N -0.131 120.408 120.570 -0.052 0.000 2.163 270 I HA -0.152 4.024 4.170 0.010 0.000 0.240 270 I C 2.553 178.693 176.117 0.038 0.000 1.081 270 I CA 1.506 62.761 61.300 -0.075 0.000 1.353 270 I CB -1.033 36.890 38.000 -0.127 0.000 1.054 270 I HN 0.420 nan 8.210 nan 0.000 0.407 271 E N 1.207 121.465 120.200 0.097 0.000 2.013 271 E HA -0.215 4.141 4.350 0.010 0.000 0.202 271 E C 2.250 178.921 176.600 0.117 0.000 1.018 271 E CA 2.855 59.291 56.400 0.059 0.000 0.834 271 E CB -0.374 29.315 29.700 -0.019 0.000 0.770 271 E HN 0.305 nan 8.360 nan 0.000 0.459 272 V N -0.260 119.774 119.914 0.201 0.000 2.363 272 V HA -0.279 3.847 4.120 0.010 0.000 0.254 272 V C 2.370 178.651 176.094 0.312 0.000 1.074 272 V CA 2.631 65.077 62.300 0.243 0.000 1.069 272 V CB -1.591 30.356 31.823 0.207 0.000 0.659 272 V HN 0.162 nan 8.190 nan 0.000 0.455 273 T N -0.186 114.527 114.554 0.265 0.000 2.737 273 T HA -0.077 4.279 4.350 0.010 0.000 0.265 273 T C 1.959 176.731 174.700 0.121 0.000 1.038 273 T CA 1.767 64.013 62.100 0.243 0.000 1.144 273 T CB -0.205 68.753 68.868 0.149 0.000 0.866 273 T HN 0.342 nan 8.240 nan 0.000 0.434 274 V N 1.783 121.755 119.914 0.096 0.000 2.548 274 V HA -0.075 4.051 4.120 0.010 0.000 0.249 274 V C 2.480 178.615 176.094 0.068 0.000 1.055 274 V CA 1.312 63.659 62.300 0.078 0.000 1.065 274 V CB -0.475 31.370 31.823 0.036 0.000 0.681 274 V HN 0.512 nan 8.190 nan 0.000 0.462 275 Q N -1.083 118.759 119.800 0.069 0.000 2.591 275 Q HA -0.232 4.114 4.340 0.010 0.000 0.219 275 Q C 1.497 177.547 176.000 0.084 0.000 0.981 275 Q CA 1.659 57.493 55.803 0.052 0.000 0.945 275 Q CB -0.019 28.744 28.738 0.043 0.000 0.985 275 Q HN 0.879 nan 8.270 nan 0.000 0.542 276 H N -1.938 117.102 119.070 -0.050 0.000 2.067 276 H HA 0.013 4.574 4.556 0.007 0.000 0.220 276 H C 0.736 176.016 175.328 -0.081 0.000 0.883 276 H CA 0.103 56.080 56.048 -0.118 0.000 1.042 276 H CB -0.239 29.327 29.762 -0.327 0.000 1.305 276 H HN 0.213 nan 8.280 nan 0.000 0.430 277 Y N 0.403 120.687 120.300 -0.026 0.000 2.736 277 Y HA -0.027 4.529 4.550 0.010 0.000 0.298 277 Y C 0.821 176.672 175.900 -0.081 0.000 1.156 277 Y CA 0.860 58.922 58.100 -0.064 0.000 1.384 277 Y CB 0.166 38.609 38.460 -0.027 0.000 0.976 277 Y HN 0.325 nan 8.280 nan 0.000 0.556 278 L N -0.581 120.572 121.223 -0.118 0.000 3.259 278 L HA 0.260 4.606 4.340 0.010 0.000 0.292 278 L C 0.962 177.740 176.870 -0.153 0.000 1.219 278 L CA 0.188 54.942 54.840 -0.144 0.000 1.035 278 L CB 0.257 42.283 42.059 -0.055 0.000 1.424 278 L HN -0.059 nan 8.230 nan 0.000 0.603 279 K N -1.456 118.828 120.400 -0.194 0.000 2.477 279 K HA 0.183 4.509 4.320 0.010 0.000 0.208 279 K C 1.153 177.600 176.600 -0.254 0.000 1.117 279 K CA 0.890 57.063 56.287 -0.190 0.000 1.039 279 K CB 0.920 33.330 32.500 -0.149 0.000 0.937 279 K HN 0.199 nan 8.250 nan 0.000 0.570 280 V N -1.623 118.095 119.914 -0.325 0.000 3.263 280 V HA 0.234 4.359 4.120 0.010 0.000 0.248 280 V C 0.277 176.209 176.094 -0.270 0.000 1.145 280 V CA -0.140 61.981 62.300 -0.300 0.000 1.107 280 V CB 0.183 31.808 31.823 -0.330 0.000 0.797 280 V HN -0.011 nan 8.190 nan 0.000 0.467 281 E N 2.093 122.088 120.200 -0.340 0.000 2.299 281 E HA 0.235 4.591 4.350 0.010 0.000 0.272 281 E C 0.036 176.513 176.600 -0.206 0.000 1.043 281 E CA 0.126 56.341 56.400 -0.307 0.000 0.895 281 E CB 1.373 30.841 29.700 -0.387 0.000 1.011 281 E HN 0.346 nan 8.360 nan 0.000 0.432 282 S N 3.180 118.786 115.700 -0.156 0.000 4.053 282 S HA -0.050 4.426 4.470 0.010 0.000 0.184 282 S C 0.688 175.225 174.600 -0.105 0.000 1.324 282 S CA 0.352 58.480 58.200 -0.119 0.000 0.956 282 S CB -0.362 62.782 63.200 -0.093 0.000 1.503 282 S HN 0.375 nan 8.310 nan 0.000 0.440 283 Q N 1.024 120.755 119.800 -0.115 0.000 2.215 283 Q HA 0.222 4.568 4.340 0.010 0.000 0.337 283 Q C -2.245 173.701 176.000 -0.091 0.000 0.887 283 Q CA -1.567 54.178 55.803 -0.097 0.000 1.134 283 Q CB 0.481 29.157 28.738 -0.103 0.000 1.303 283 Q HN 0.224 nan 8.270 nan 0.000 0.421 284 P HA -0.095 nan 4.420 nan 0.000 0.231 284 P C 0.885 178.143 177.300 -0.071 0.000 1.158 284 P CA 1.052 64.105 63.100 -0.078 0.000 0.763 284 P CB 0.155 31.813 31.700 -0.070 0.000 0.805 285 A N 0.201 122.980 122.820 -0.068 0.000 1.869 285 A HA -0.293 4.033 4.320 0.010 0.000 0.218 285 A C 2.388 179.930 177.584 -0.070 0.000 1.203 285 A CA 2.227 54.226 52.037 -0.064 0.000 0.638 285 A CB -1.062 17.902 19.000 -0.059 0.000 0.831 285 A HN 0.051 nan 8.150 nan 0.000 0.450 286 R N -0.743 119.713 120.500 -0.073 0.000 2.062 286 R HA 0.130 4.476 4.340 0.010 0.000 0.229 286 R C 2.408 178.656 176.300 -0.088 0.000 1.128 286 R CA 1.572 57.626 56.100 -0.077 0.000 0.960 286 R CB -0.941 29.317 30.300 -0.070 0.000 0.855 286 R HN 0.476 nan 8.270 nan 0.000 0.432 287 A N 0.556 123.326 122.820 -0.084 0.000 1.848 287 A HA -0.208 4.118 4.320 0.010 0.000 0.217 287 A C 2.133 179.654 177.584 -0.105 0.000 1.220 287 A CA 2.274 54.260 52.037 -0.084 0.000 0.645 287 A CB -1.460 17.498 19.000 -0.071 0.000 0.842 287 A HN 0.443 nan 8.150 nan 0.000 0.451 288 A N -1.258 121.504 122.820 -0.097 0.000 2.264 288 A HA 0.195 4.521 4.320 0.010 0.000 0.207 288 A C 2.058 179.559 177.584 -0.138 0.000 1.196 288 A CA 1.542 53.510 52.037 -0.116 0.000 0.778 288 A CB -0.623 18.323 19.000 -0.089 0.000 0.779 288 A HN 0.522 nan 8.150 nan 0.000 0.483 289 S N -0.709 114.912 115.700 -0.132 0.000 2.412 289 S HA 0.059 4.535 4.470 0.010 0.000 0.223 289 S C 1.827 176.317 174.600 -0.183 0.000 1.048 289 S CA 0.619 58.736 58.200 -0.140 0.000 0.954 289 S CB -0.292 62.842 63.200 -0.110 0.000 0.840 289 S HN 0.532 nan 8.310 nan 0.000 0.503 290 I N 1.448 121.908 120.570 -0.184 0.000 2.076 290 I HA -0.208 3.968 4.170 0.010 0.000 0.237 290 I C 2.466 178.369 176.117 -0.358 0.000 1.059 290 I CA 1.688 62.845 61.300 -0.239 0.000 1.317 290 I CB -0.956 36.927 38.000 -0.195 0.000 1.037 290 I HN 0.326 nan 8.210 nan 0.000 0.398 291 T N 0.531 114.888 114.554 -0.328 0.000 2.649 291 T HA -0.283 4.073 4.350 0.010 0.000 0.268 291 T C 2.070 176.446 174.700 -0.540 0.000 1.036 291 T CA 1.375 63.224 62.100 -0.418 0.000 1.157 291 T CB -0.368 68.356 68.868 -0.240 0.000 0.861 291 T HN 0.184 nan 8.240 nan 0.000 0.445 292 R N 1.038 121.293 120.500 -0.408 0.000 2.091 292 R HA 0.032 4.377 4.340 0.010 0.000 0.238 292 R C 2.634 178.677 176.300 -0.429 0.000 1.136 292 R CA 1.741 57.598 56.100 -0.405 0.000 0.959 292 R CB -1.067 29.075 30.300 -0.263 0.000 0.856 292 R HN 0.492 nan 8.270 nan 0.000 0.437 293 A N -0.110 122.473 122.820 -0.396 0.000 1.855 293 A HA -0.108 4.218 4.320 0.010 0.000 0.215 293 A C 2.347 179.631 177.584 -0.500 0.000 1.191 293 A CA 1.787 53.608 52.037 -0.361 0.000 0.613 293 A CB -0.729 18.099 19.000 -0.286 0.000 0.829 293 A HN 0.356 nan 8.150 nan 0.000 0.442 294 S N 0.052 115.288 115.700 -0.774 0.000 2.381 294 S HA -0.280 4.196 4.470 0.010 0.000 0.230 294 S C 1.862 175.855 174.600 -1.011 0.000 1.052 294 S CA 1.864 59.297 58.200 -1.279 0.000 1.068 294 S CB -0.488 61.346 63.200 -2.277 0.000 0.918 294 S HN 0.625 nan 8.310 nan 0.000 0.448 295 R N -0.011 119.981 120.500 -0.847 0.000 2.316 295 R HA -0.053 4.293 4.340 0.010 0.000 0.232 295 R C 1.297 177.489 176.300 -0.180 0.000 1.137 295 R CA 0.845 56.646 56.100 -0.497 0.000 1.012 295 R CB -0.235 29.518 30.300 -0.911 0.000 0.859 295 R HN 0.380 nan 8.270 nan 0.000 0.474 296 I N -1.362 119.068 120.570 -0.233 0.000 3.518 296 I HA 0.095 4.271 4.170 0.010 0.000 0.260 296 I C 2.257 178.334 176.117 -0.067 0.000 1.148 296 I CA 0.645 61.881 61.300 -0.108 0.000 1.440 296 I CB -1.303 36.642 38.000 -0.093 0.000 1.485 296 I HN 0.013 nan 8.210 nan 0.000 0.456 297 A N 1.421 124.186 122.820 -0.091 0.000 1.903 297 A HA -0.258 4.068 4.320 0.010 0.000 0.219 297 A C 2.308 180.023 177.584 0.219 0.000 1.191 297 A CA 1.876 53.936 52.037 0.038 0.000 0.638 297 A CB -1.240 17.765 19.000 0.007 0.000 0.823 297 A HN 0.342 nan 8.150 nan 0.000 0.451 298 F N -0.019 119.831 119.950 -0.168 0.000 1.997 298 F HA -0.141 4.393 4.527 0.012 0.000 0.296 298 F C -0.078 175.675 175.800 -0.078 0.000 1.160 298 F CA 1.489 59.401 58.000 -0.147 0.000 1.176 298 F CB -1.297 37.523 39.000 -0.300 0.000 0.964 298 F HN 0.173 nan 8.300 nan 0.000 0.484 299 P HA -0.142 nan 4.420 nan 0.000 0.218 299 P C 1.543 178.995 177.300 0.254 0.000 1.146 299 P CA 1.140 64.251 63.100 0.018 0.000 0.813 299 P CB -0.027 31.613 31.700 -0.101 0.000 0.778 300 V N -0.579 119.443 119.914 0.180 0.000 2.231 300 V HA -0.187 3.939 4.120 0.010 0.000 0.240 300 V C 2.421 178.666 176.094 0.251 0.000 1.039 300 V CA 1.665 64.071 62.300 0.177 0.000 0.998 300 V CB -1.317 30.567 31.823 0.102 0.000 0.639 300 V HN -0.097 nan 8.190 nan 0.000 0.451 301 V N -0.133 119.945 119.914 0.273 0.000 2.363 301 V HA -0.356 3.770 4.120 0.010 0.000 0.254 301 V C 2.094 178.483 176.094 0.492 0.000 1.074 301 V CA 2.737 65.228 62.300 0.318 0.000 1.069 301 V CB -0.855 31.119 31.823 0.251 0.000 0.659 301 V HN 0.554 nan 8.190 nan 0.000 0.455 302 F N 0.391 120.639 119.950 0.497 0.000 2.009 302 F HA -0.164 4.370 4.527 0.011 0.000 0.293 302 F C 2.196 178.054 175.800 0.097 0.000 1.156 302 F CA 2.131 60.250 58.000 0.199 0.000 1.168 302 F CB -0.556 38.591 39.000 0.244 0.000 0.981 302 F HN 0.093 nan 8.300 nan 0.000 0.475 303 L N -0.121 121.274 121.223 0.288 0.000 2.263 303 L HA -0.186 4.160 4.340 0.010 0.000 0.216 303 L C 1.955 178.831 176.870 0.010 0.000 1.111 303 L CA 1.219 56.126 54.840 0.111 0.000 0.773 303 L CB -0.435 41.760 42.059 0.228 0.000 0.906 303 L HN 0.410 nan 8.230 nan 0.000 0.439 304 L N -0.081 121.177 121.223 0.058 0.000 2.049 304 L HA 0.031 4.377 4.340 0.010 0.000 0.203 304 L C 2.627 179.493 176.870 -0.007 0.000 1.074 304 L CA 1.694 56.556 54.840 0.037 0.000 0.749 304 L CB -0.525 41.583 42.059 0.080 0.000 0.907 304 L HN 0.251 nan 8.230 nan 0.000 0.439 305 A N -1.011 121.802 122.820 -0.011 0.000 2.121 305 A HA -0.169 4.157 4.320 0.010 0.000 0.218 305 A C 1.924 179.411 177.584 -0.163 0.000 1.154 305 A CA 1.766 53.778 52.037 -0.041 0.000 0.679 305 A CB -0.750 18.280 19.000 0.050 0.000 0.795 305 A HN 0.567 nan 8.150 nan 0.000 0.458 306 N N -0.614 117.917 118.700 -0.281 0.000 2.333 306 N HA 0.099 4.845 4.740 0.010 0.000 0.178 306 N C 1.409 176.848 175.510 -0.118 0.000 1.018 306 N CA 0.760 53.637 53.050 -0.289 0.000 0.882 306 N CB -0.176 38.053 38.487 -0.428 0.000 0.984 306 N HN 0.477 nan 8.380 nan 0.000 0.434 307 I N 0.353 120.880 120.570 -0.072 0.000 2.252 307 I HA -0.181 3.994 4.170 0.010 0.000 0.245 307 I C 1.441 177.585 176.117 0.044 0.000 1.102 307 I CA 0.553 61.847 61.300 -0.010 0.000 1.385 307 I CB -0.073 37.918 38.000 -0.015 0.000 1.064 307 I HN 0.131 nan 8.210 nan 0.000 0.414 308 I N -0.004 120.577 120.570 0.017 0.000 2.179 308 I HA -0.270 3.906 4.170 0.010 0.000 0.242 308 I C 2.475 178.653 176.117 0.101 0.000 1.088 308 I CA 1.676 63.013 61.300 0.061 0.000 1.357 308 I CB -1.181 36.837 38.000 0.031 0.000 1.051 308 I HN 0.212 nan 8.210 nan 0.000 0.409 309 L N 1.027 122.252 121.223 0.004 0.000 2.005 309 L HA -0.054 4.292 4.340 0.010 0.000 0.207 309 L C 2.629 179.500 176.870 0.002 0.000 1.072 309 L CA 2.112 56.911 54.840 -0.068 0.000 0.744 309 L CB -1.006 40.949 42.059 -0.173 0.000 0.895 309 L HN 0.208 nan 8.230 nan 0.000 0.433 310 A N -1.024 121.840 122.820 0.074 0.000 1.908 310 A HA -0.315 4.010 4.320 0.010 0.000 0.218 310 A C 2.310 179.965 177.584 0.119 0.000 1.181 310 A CA 2.086 54.186 52.037 0.105 0.000 0.627 310 A CB -1.229 17.737 19.000 -0.056 0.000 0.818 310 A HN 0.520 nan 8.150 nan 0.000 0.445 311 F N 0.103 120.073 119.950 0.035 0.000 2.095 311 F HA -0.168 4.365 4.527 0.010 0.000 0.298 311 F C 1.789 177.710 175.800 0.201 0.000 1.104 311 F CA 1.777 59.833 58.000 0.093 0.000 1.232 311 F CB -0.393 38.641 39.000 0.055 0.000 0.987 311 F HN 0.178 nan 8.300 nan 0.000 0.475 312 L N -0.513 120.813 121.223 0.172 0.000 2.189 312 L HA -0.244 4.102 4.340 0.010 0.000 0.214 312 L C 1.830 178.940 176.870 0.399 0.000 1.097 312 L CA 1.738 56.675 54.840 0.161 0.000 0.764 312 L CB -1.069 41.085 42.059 0.158 0.000 0.900 312 L HN 0.165 nan 8.230 nan 0.000 0.436 313 F N -2.477 117.594 119.950 0.203 0.000 2.298 313 F HA 0.076 4.609 4.527 0.010 0.000 0.282 313 F C 2.138 178.054 175.800 0.193 0.000 1.045 313 F CA 0.514 58.680 58.000 0.276 0.000 1.280 313 F CB -1.141 38.158 39.000 0.498 0.000 1.114 313 F HN -0.072 nan 8.300 nan 0.000 0.546 314 F N 0.225 120.207 119.950 0.053 0.000 2.219 314 F HA 0.184 4.717 4.527 0.010 0.000 0.294 314 F C 2.646 178.370 175.800 -0.127 0.000 1.086 314 F CA 0.887 58.839 58.000 -0.080 0.000 1.330 314 F CB -1.680 37.231 39.000 -0.148 0.000 1.047 314 F HN -0.030 nan 8.300 nan 0.000 0.495 315 G N -1.336 107.457 108.800 -0.011 0.000 2.559 315 G HA2 -0.104 3.862 3.960 0.010 0.000 0.216 315 G HA3 -0.104 3.862 3.960 0.010 0.000 0.216 315 G C 0.209 174.938 174.900 -0.286 0.000 1.126 315 G CA 0.388 45.366 45.100 -0.203 0.000 0.778 315 G HN 0.238 nan 8.290 nan 0.000 0.543 316 F N 0.000 119.709 119.950 -0.402 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.847 58.000 -0.255 0.000 1.383 316 F CB 0.000 38.836 39.000 -0.273 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574